From 854bc6f784baeda3863620ee0170567c0f1a3938 Mon Sep 17 00:00:00 2001 From: jkobject Date: Mon, 20 Sep 2021 17:58:37 +0000 Subject: [PATCH 1/7] adding ability to add multiple values of k --- mnnpy/mnn.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/mnnpy/mnn.py b/mnnpy/mnn.py index 2a65b87..690eb04 100644 --- a/mnnpy/mnn.py +++ b/mnnpy/mnn.py @@ -10,7 +10,7 @@ def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', index_unique='-', - batch_categories=None, k=20, sigma=1., cos_norm_in=True, cos_norm_out=True, + batch_categories=None, k1=20, k2=20, sigma=1., cos_norm_in=True, cos_norm_out=True, svd_dim=None, var_adj=True, compute_angle=False, mnn_order=None, svd_mode='rsvd', do_concatenate=True, save_raw=False, n_jobs=None, **kwargs): """ @@ -120,7 +120,7 @@ def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', inde if var_subset is not None and set(adata_vars) == set(var_subset): var_subset = None corrected = mnn_correct(*(adata.X for adata in datas), var_index=adata_vars, - var_subset=var_subset, k=k, sigma=sigma, cos_norm_in=cos_norm_in, + var_subset=var_subset, k1=k1, k2=k2, sigma=sigma, cos_norm_in=cos_norm_in, cos_norm_out=cos_norm_out, svd_dim=svd_dim, var_adj=var_adj, compute_angle=compute_angle, mnn_order=mnn_order, svd_mode=svd_mode, do_concatenate=do_concatenate, **kwargs) @@ -175,7 +175,7 @@ def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', inde if not same_set: new_batch_out = out_batches[target] print(' Looking for MNNs...') - mnn_ref, mnn_new = find_mutual_nn(data1=ref_batch_in, data2=new_batch_in, k1=k, k2=k, + mnn_ref, mnn_new = find_mutual_nn(data1=ref_batch_in, data2=new_batch_in, k1=k1, k2=k2, n_jobs=n_jobs) print(' Computing correction vectors...') correction_in = compute_correction(ref_batch_in, new_batch_in, mnn_ref, mnn_new, From b1b6ebdb78fa1102b93881612a282af57a47939c Mon Sep 17 00:00:00 2001 From: jkobject Date: Wed, 22 Sep 2021 22:50:35 +0000 Subject: [PATCH 2/7] small mnn updates --- mnnpy/mnn.py | 7 +++++-- mnnpy/utils.py | 16 +++++++--------- 2 files changed, 12 insertions(+), 11 deletions(-) diff --git a/mnnpy/mnn.py b/mnnpy/mnn.py index 690eb04..02a4623 100644 --- a/mnnpy/mnn.py +++ b/mnnpy/mnn.py @@ -8,7 +8,7 @@ from .utils import svd_internal, find_shared_subspace, get_bio_span, subtract_bio from .utils import adjust_shift_variance - +print("new") def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', index_unique='-', batch_categories=None, k1=20, k2=20, sigma=1., cos_norm_in=True, cos_norm_out=True, svd_dim=None, var_adj=True, compute_angle=False, mnn_order=None, svd_mode='rsvd', @@ -175,9 +175,12 @@ def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', inde if not same_set: new_batch_out = out_batches[target] print(' Looking for MNNs...') - mnn_ref, mnn_new = find_mutual_nn(data1=ref_batch_in, data2=new_batch_in, k1=k1, k2=k2, + mnn = find_mutual_nn(data1=ref_batch_in, data2=new_batch_in, k1=k1, k2=k2, n_jobs=n_jobs) print(' Computing correction vectors...') + val = np.array(mnn) + mnn_ref = val[:,0] + mnn_new = val[:,1] correction_in = compute_correction(ref_batch_in, new_batch_in, mnn_ref, mnn_new, new_batch_in, sigma) if not same_set: diff --git a/mnnpy/utils.py b/mnnpy/utils.py index 5accf47..20db0ad 100644 --- a/mnnpy/utils.py +++ b/mnnpy/utils.py @@ -85,21 +85,19 @@ def transform_input_data(datas, cos_norm_in, cos_norm_out, var_index, var_subset return in_batches, out_batches, var_sub_index, same_set -@jit((float32[:, :], float32[:, :], int8, int8, int8)) +#@jit((float32[:, :], float32[:, :], int8, int8, int8)) def find_mutual_nn(data1, data2, k1, k2, n_jobs): k_index_1 = cKDTree(data1).query(x=data2, k=k1, n_jobs=n_jobs)[1] k_index_2 = cKDTree(data2).query(x=data1, k=k2, n_jobs=n_jobs)[1] - mutual_1 = [] - mutual_2 = [] - for index_2 in range(data2.shape[0]): - for index_1 in k_index_1[index_2]: + mutuale = [] + for index_2, val in enumerate(k_index_1): + for index_1 in val: if index_2 in k_index_2[index_1]: - mutual_1.append(index_1) - mutual_2.append(index_2) - return mutual_1, mutual_2 + mutuale.append((index_1, index_2)) + return mutuale -@jit(float32[:, :](float32[:, :], float32[:, :], int32[:], int32[:], float32[:, :], float32)) +#@jit(float32[:, :](float32[:, :], float32[:, :], int32[:], int32[:], float32[:, :], float32)) def compute_correction(data1, data2, mnn1, mnn2, data2_or_raw2, sigma): vect = data1[mnn1] - data2[mnn2] mnn_index, mnn_count = np.unique(mnn2, return_counts=True) From cd1e053c9349285a96d39fb9fa4f84398d6cd0fa Mon Sep 17 00:00:00 2001 From: jkobject Date: Tue, 28 Sep 2021 14:42:48 +0000 Subject: [PATCH 3/7] adding marioni method --- mnnpy/__init__.py | 1 + mnnpy/_utils.cpython-37m-x86_64-linux-gnu.so | Bin 0 -> 774256 bytes mnnpy/mnn.py | 201 ++++++++++++++++++- 3 files changed, 200 insertions(+), 2 deletions(-) create mode 100755 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rel_dist**3)**3 + weight = tricube/np.sum(tricube, axis=0) + del rel_dist, tricube, bandwidth + vals = vals.T + output = np.zeros((vals.shape[0], indices.shape[0])) + for kdx in range(indices.shape[1]): + output += vals[:,indices[:,kdx]] * weight[kdx] + return output.T + +############################################################################### +##################### Regular MNN Alignment ################################### +############################################################################### -print("new") def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', index_unique='-', batch_categories=None, k1=20, k2=20, sigma=1., cos_norm_in=True, cos_norm_out=True, svd_dim=None, var_adj=True, compute_angle=False, mnn_order=None, svd_mode='rsvd', @@ -244,3 +431,13 @@ def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', inde if do_concatenate: results_ = np.concatenate(tuple(results_)) return results_, mnn_list_, angle_list_ + print('MNN correction complete. Gathering output...') + reflow_order = [0] * n_batch + for i in range(n_batch): + reflow_order[mnn_order[i]] = i + results_ = [np.array(res_container[i]) for i in reflow_order] + mnn_list_ = [mnn_container[i] for i in reflow_order] + angle_list_ = [angle_container[i] for i in reflow_order] if compute_angle else None + if do_concatenate: + results_ = np.concatenate(tuple(results_)) + return results_, mnn_list_, angle_list_ From eaa511367d45d8d8ce67666a5fca9e10cee72f11 Mon Sep 17 00:00:00 2001 From: jkobject Date: Wed, 29 Sep 2021 16:06:55 +0000 Subject: [PATCH 4/7] updating readme --- README.md | 35 ++++++++++++++++++++--------------- 1 file changed, 20 insertions(+), 15 deletions(-) diff --git a/README.md b/README.md index 7fc867c..8335677 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,23 @@ -[![Build Status](https://travis-ci.org/chriscainx/mnnpy.svg?branch=master)](https://travis-ci.org/chriscainx/mnnpy) [![Downloads](http://pepy.tech/badge/mnnpy)](http://pepy.tech/count/mnnpy) -# mnnpy - MNN-correct in python! +# M-mnnpy - MNN-correct in python + Marioni's Lab version as a bonus! -An implementation of MNN correct in python featuring low memory usage, full multicore support and compatibility with the [scanpy](https://github.com/theislab/scanpy) framework. +An implementation of MNN correct in python featuring low memory usage, full multicore support and an additional implementation of MNN from the Marioni lab (modified or marioni MNN) + +just use the `marioniCorrect()` function instead + +you can still use the regular MNN with `mnn_correct()` + +## Install + +Mnnpy is available on PyPI. You can install with `pip install mmnnpy`. + +If you want the developing version, do: +``` +git clone https://github.com/jkobject/mnnpy.git +cd mnpy +pip install . +``` + +## Below is the readme from the original MNN tool I forked (it is still usable on this version and even more robust!) Batch effect correction by matching mutual nearest neighbors [(Haghverdi et al, 2018)](https://www.nature.com/articles/nbt.4091) has been implemented as a function 'mnnCorrect' in the R package [scran](https://bioconductor.org/packages/release/bioc/html/scran.html). Sadly it's extremely slow for big datasets and doesn't make full use of the parallel architecture of modern CPUs. @@ -38,23 +54,12 @@ Finishes correcting ~50000 cells/19 batches * ~30000 genes in ~12h on a 16 core - Compatible with scanpy - Full verbosity -## Install - -Mnnpy is available on PyPI. You can install with `pip install mnnpy`. - -If you want the developing version, do: -``` -git clone https://github.com/chriscainx/mnnpy.git -cd mnnpy -pip install . -``` - ## Usage Mnnpy takes matrices or AnnData objects. For example: ```python import scanpy.api as sc -import mnnpy +import mmnnpy sample1 = sc.read("Sample1.h5ad") sample2 = sc.read("Sample2.h5ad") From 015f48ffac5a9c1cbe0ffb1baaf8f9851c9e4b6f Mon Sep 17 00:00:00 2001 From: jkobject Date: Sun, 24 Oct 2021 21:41:29 +0000 Subject: [PATCH 5/7] updating mnn --- mnnpy/mnn.py | 165 ++++++++++++++++++++++++++------------------------- 1 file changed, 83 insertions(+), 82 deletions(-) diff --git a/mnnpy/mnn.py b/mnnpy/mnn.py index 3c1a6a9..8cd31bc 100644 --- a/mnnpy/mnn.py +++ b/mnnpy/mnn.py @@ -5,7 +5,7 @@ from anndata import AnnData from pandas import DataFrame import pandas as pd -from .utils import transform_input_data, find_mutual_nn, compute_correction +from .utils import transform_input_data, compute_correction from .utils import svd_internal, find_shared_subspace, get_bio_span, subtract_bio from .utils import adjust_shift_variance, l2_norm, scale_rows from scipy.sparse import issparse @@ -15,74 +15,86 @@ ##################### Marioni MNN Alignment ################################### ############################################################################### -def marioniCorrect(ref_mat, targ_mat, k1=20, k2=20, fk=20, ndist=3, var_index=None, var_subset=None, n_jobs=None): +def marioniCorrect(ref_mat, targ_mat, k1=20, k2=20, fk=5, ndist=3, var_index=None, var_subset=None, + cosine_norm=True, n_jobs=None): """marioniCorrect is a function that corrects for batch effects using the Marioni method. Args: - ref_mat (pd.Dataframe): matrix of samples by genes of cPC corrected data that serves as the reference data in the MNN alignment. - In the standard Celligner pipeline this the cell line data. - targ_mat matrix of samples by genes of cPC corrected data that is corrected in the MNN alignment and projected onto the reference data. - In the standard Celligner pipeline this the tumor data. - mnn_kwargs (dict): args to mnnCorrect - k1 (int): number of nearest neighbors to use for the first batch - k2 (int): number of nearest neighbors to use for the second batch - fk (int): number of nearest neighbors to use for the first batch - ndist (int): number of nearest neighbors to use for the first batch - var_index (pd.Series): index of variables to use for the first batch - var_subset (list): list of variables to use for the first batch - n_jobs (int): number of jobs to use for parallelization + ref_mat (pd.Dataframe): matrix of samples by genes of cPC corrected data that serves as the reference data in the MNN alignment. + In the standard Celligner pipeline this the cell line data. + targ_mat matrix of samples by genes of cPC corrected data that is corrected in the MNN alignment and projected onto the reference data. + In the standard Celligner pipeline this the tumor data. + mnn_kwargs (dict): args to mnnCorrect + k1 (int): number of nearest neighbors to use for the first batch + k2 (int): number of nearest neighbors to use for the second batch + fk (int): number of nearest neighbors to use for the first batch + ndist (int): number of nearest neighbors to use for the first batch + var_index (pd.Series): index of variables to use for the first batch + var_subset (list): list of variables to use for the first batch + n_jobs (int): number of jobs to use for parallelization Returns: - pd.Dataframe: corrected dataframe + pd.Dataframe: corrected dataframe """ if n_jobs is None: - n_jobs = cpu_count() + n_jobs = cpu_count() n_cols = ref_mat.shape[1] if len(var_index) != n_cols: - raise ValueError('The number of vars is not equal to the length of var_index.') + raise ValueError('The number of vars is not equal to the length of var_index.') if targ_mat.shape[1] != n_cols: - raise ValueError('The input matrices have inconsistent number of columns.') + raise ValueError('The input matrices have inconsistent number of columns.') if var_subset is not None: - subref_mat = ref_mat.loc[:, var_subset].values - subtarg_mat = targ_mat.loc[:, var_subset].values + subref_mat = ref_mat.loc[:, var_subset].values + subtarg_mat = targ_mat.loc[:, var_subset].values else: - subref_mat = ref_mat.values - subtarg_mat = targ_mat.values - - print('Performing cosine normalization...') - in_batches = _transform_input_data(subref_mat, subtarg_mat, - cos_norm_in=True, cos_norm_out=True, n_jobs=n_jobs) + subref_mat = ref_mat.values + subtarg_mat = targ_mat.values + + if cosine_norm: + print('Performing cosine normalization...') + in_batches = _cosineNormalization(subref_mat, subtarg_mat, + cos_norm_in=True, cos_norm_out=True, n_jobs=n_jobs) + subref_mat, subtarg_mat = in_batches + del in_batches + #in_batches = _cosineNormalization(ref_mat, targ_mat, + # cos_norm_in=True, cos_norm_out=True, n_jobs=n_jobs) + #ref_mat, targ_mat = in_batches + #del in_batches + print(' Looking for MNNs...') - subref_mat, subtarg_mat = in_batches - del in_batches - - mnn_pairs = find_mutual_nn(data1=subref_mat, data2=subtarg_mat, k1=k1, k2=k2, n_jobs=n_jobs) - del subref_mat, subtarg_mat + mnn_pairs = findMutualNN(data1=subref_mat, data2=subtarg_mat, k1=k1, k2=k2, n_jobs=n_jobs) + print(' Found '+str(len(mnn_pairs))+' mutual nearest neighbors.') mnn_ref, mnn_targ = np.array(mnn_pairs).T + + # TODO: this block shouldn't be usefull + idx=np.argsort(mnn_ref) + mnn_ref=mnn_ref[idx] + mnn_targ=mnn_targ[idx] + #import ipdb; ipdb.set_trace() # compute the overall batch vector corvec, _ = _averageCorrection(ref_mat.values, mnn_ref, targ_mat.values, mnn_targ) overall_batch = corvec.mean(axis=0) # remove variation along the overall batch vector - ref_mat = _centerAlongBatchVector(ref_mat.values, overall_batch) - targ = _centerAlongBatchVector(targ_mat.values, overall_batch) - + ref_mat = _squashOnBatchDirection(ref_mat.values, overall_batch) + targ = _squashOnBatchDirection(targ_mat.values, overall_batch) # recompute correction vectors and apply them re_ave_out, npairs = _averageCorrection(ref_mat, mnn_ref, targ, mnn_targ) - # targ_mat = _tricubeWeightedCorrection(targ_mat, re_ave_out.T, npairs, k=fk, ndist=ndist, n_jobs=n_jobs) - distances, index = cKDTree(np.take(targ, npairs, 0)[:,var_subset]).query( - x=targ[:, var_subset], - k=min(fk, len(npairs)), - n_jobs=n_jobs) + del subref_mat, subtarg_mat, ref_mat + # TODO: why cKDTRee results depend on how we order the input matrix' datapoints?? + distances, index = cKDTree(np.take(targ, np.sort(npairs), 0)[:,var_subset]).query( + x=targ[:, var_subset], + k=min(fk, len(npairs)), + n_jobs=n_jobs) targ_mat = pd.DataFrame(data=targ, columns=targ_mat.columns, index=targ_mat.index) - targ_mat += _compute_tricube_average(re_ave_out, index, distances, ndist=ndist) + targ_mat += _computeTricubeWeightedAvg(re_ave_out[np.argsort(npairs)], index, distances, ndist=ndist) return targ_mat, mnn_pairs #@jit((float32[:, :], float32[:, :], int8, int8, int8)) -def find_mutual_nn(data1, data2, k1, k2, n_jobs): - """find_mutual_nn finds the mutual nearest neighbors between two sets of data. +def findMutualNN(data1, data2, k1, k2, n_jobs): + """findMutualNN finds the mutual nearest neighbors between two sets of data. Args: data1 ([type]): [description] @@ -98,13 +110,13 @@ def find_mutual_nn(data1, data2, k1, k2, n_jobs): k_index_2 = cKDTree(data2).query(x=data1, k=k2, n_jobs=n_jobs)[1] mutuale = [] for index_2, val in enumerate(k_index_1): - for index_1 in val: - if index_2 in k_index_2[index_1]: - mutuale.append((index_1, index_2)) + for index_1 in val: + if index_2 in k_index_2[index_1]: + mutuale.append((index_1, index_2)) return mutuale -def _transform_input_data(*datas, cos_norm_in, cos_norm_out, n_jobs): - """_transform_input_data transforms input data to be centered and normalized. +def _cosineNormalization(*datas, cos_norm_in, cos_norm_out, n_jobs): + """_cosineNormalization transforms input data to be centered and normalized. Args: cos_norm_in ([type]): [description] @@ -115,15 +127,13 @@ def _transform_input_data(*datas, cos_norm_in, cos_norm_out, n_jobs): [type]: [description] """ datas = [data.toarray().astype(np.float32) if issparse(data) else data.astype(np.float32) for data in datas] - same_set = cos_norm_in == cos_norm_out - in_batches = datas with Pool(n_jobs) as p_n: - in_scaling = p_n.map(l2_norm, in_batches) + in_scaling = p_n.map(l2_norm, datas) in_scaling = [scaling[:, None] for scaling in in_scaling] if cos_norm_in: - with Pool(n_jobs) as p_n: - in_batches = p_n.starmap(scale_rows, zip(in_batches, in_scaling)) - return in_batches + with Pool(n_jobs) as p_n: + datas = p_n.starmap(scale_rows, zip(datas, in_scaling)) + return datas def _averageCorrection(refdata, mnn1, curdata, mnn2): """_averageCorrection computes correction vectors for each MNN pair, and then averages them for each MNN-involved cell in the second batch. @@ -139,14 +149,15 @@ def _averageCorrection(refdata, mnn1, curdata, mnn2): """ npairs = pd.Series(mnn2).value_counts() corvec = np.take(refdata, mnn1, 0) - np.take(curdata, mnn2, 0) - cor = np.zeros((corvec.shape[1], len(npairs))) + cor = np.zeros((len(npairs),corvec.shape[1])) mnn2 = np.array(mnn2) - for i, (j, v) in enumerate(npairs.iteritems()): - cor[:,i] = corvec[mnn2==j].mean(0)/v - return cor.T, npairs.index.astype(int) + #mnn2_sort = np.sort(mnn_targ) + for i, v in enumerate(set(mnn2)): + cor[i] = corvec[mnn2==v].sum(0)/npairs[v] + return cor, list(set(mnn2)) -def _centerAlongBatchVector(mat, batch_vec): - """_centerAlongBatchVector - Projecting along the batch vector, and shifting all samples to the center within each batch. +def _squashOnBatchDirection(mat, batch_vec): + """_squashOnBatchDirection - Projecting along the batch vector, and shifting all samples to the center within each batch. Args: mat (pandas.DataFrame): matrix of samples by genes @@ -157,12 +168,11 @@ def _centerAlongBatchVector(mat, batch_vec): """ batch_vec = batch_vec/np.sqrt(np.sum(batch_vec**2)) batch_loc = np.dot(mat, batch_vec) - central_loc = np.mean(batch_loc) - mat = mat + np.outer(central_loc - batch_loc, batch_vec) + mat = mat + np.outer(np.mean(batch_loc) - batch_loc, batch_vec) return mat -def _compute_tricube_average(vals, indices, distances, bandwidth=None, ndist=3): - """_compute_tricube_average - Centralized function to compute tricube averages. +def _computeTricubeWeightedAvg(vals, indices, distances, bandwidth=None, ndist=3): + """_computeTricubeWeightedAvg - Centralized function to compute tricube averages. Args: vals (pandas.DataFrame): correction vector @@ -175,9 +185,9 @@ def _compute_tricube_average(vals, indices, distances, bandwidth=None, ndist=3): [type]: [description] """ if bandwidth is None: - middle = int(np.ceil(indices.shape[1]/2)) - mid_dist = distances[:,middle] - bandwidth = mid_dist * ndist + middle = int(np.floor(indices.shape[1]/2)) + mid_dist = distances[:,middle] + bandwidth = mid_dist * ndist bandwidth = np.maximum(1e-8, bandwidth) rel_dist = distances.T/bandwidth @@ -186,11 +196,11 @@ def _compute_tricube_average(vals, indices, distances, bandwidth=None, ndist=3): tricube = (1 - rel_dist**3)**3 weight = tricube/np.sum(tricube, axis=0) del rel_dist, tricube, bandwidth - vals = vals.T - output = np.zeros((vals.shape[0], indices.shape[0])) + #import ipdb; ipdb.set_trace() + output = np.zeros((indices.shape[0], vals.shape[1])) for kdx in range(indices.shape[1]): - output += vals[:,indices[:,kdx]] * weight[kdx] - return output.T + output += np.einsum("ij...,i...->ij...", vals[indices[:,kdx]], weight[kdx]) + return output ############################################################################### ##################### Regular MNN Alignment ################################### @@ -362,12 +372,13 @@ def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', inde if not same_set: new_batch_out = out_batches[target] print(' Looking for MNNs...') - mnn = find_mutual_nn(data1=ref_batch_in, data2=new_batch_in, k1=k1, k2=k2, + mnn = findMutualNN(data1=ref_batch_in, data2=new_batch_in, k1=k1, k2=k2, n_jobs=n_jobs) - print(' Computing correction vectors...') val = np.array(mnn) mnn_ref = val[:,0] mnn_new = val[:,1] + print('found ' + str(len(mnn_ref)) + " mnns..") + print(' Computing correction vectors...') correction_in = compute_correction(ref_batch_in, new_batch_in, mnn_ref, mnn_new, new_batch_in, sigma) if not same_set: @@ -431,13 +442,3 @@ def mnn_correct(*datas, var_index=None, var_subset=None, batch_key='batch', inde if do_concatenate: results_ = np.concatenate(tuple(results_)) return results_, mnn_list_, angle_list_ - print('MNN correction complete. Gathering output...') - reflow_order = [0] * n_batch - for i in range(n_batch): - reflow_order[mnn_order[i]] = i - results_ = [np.array(res_container[i]) for i in reflow_order] - mnn_list_ = [mnn_container[i] for i in reflow_order] - angle_list_ = [angle_container[i] for i in reflow_order] if compute_angle else None - if do_concatenate: - results_ = np.concatenate(tuple(results_)) - return results_, mnn_list_, angle_list_ From de1a7b43391759b6bf08c1a25273ea48d816f60e Mon Sep 17 00:00:00 2001 From: jkobject Date: Wed, 27 Oct 2021 20:34:40 +0000 Subject: [PATCH 6/7] cleanup --- mnnpy/mnn.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/mnnpy/mnn.py b/mnnpy/mnn.py index 8cd31bc..a6402f9 100644 --- a/mnnpy/mnn.py +++ b/mnnpy/mnn.py @@ -71,7 +71,6 @@ def marioniCorrect(ref_mat, targ_mat, k1=20, k2=20, fk=5, ndist=3, var_index=Non idx=np.argsort(mnn_ref) mnn_ref=mnn_ref[idx] mnn_targ=mnn_targ[idx] - #import ipdb; ipdb.set_trace() # compute the overall batch vector corvec, _ = _averageCorrection(ref_mat.values, mnn_ref, targ_mat.values, mnn_targ) @@ -196,7 +195,7 @@ def _computeTricubeWeightedAvg(vals, indices, distances, bandwidth=None, ndist=3 tricube = (1 - rel_dist**3)**3 weight = tricube/np.sum(tricube, axis=0) del rel_dist, tricube, bandwidth - #import ipdb; ipdb.set_trace() + output = np.zeros((indices.shape[0], vals.shape[1])) for kdx in range(indices.shape[1]): output += np.einsum("ij...,i...->ij...", vals[indices[:,kdx]], weight[kdx]) From 2a6b7c9709f7afc380675b445f5e1adf7032f7f0 Mon Sep 17 00:00:00 2001 From: jkobject Date: Mon, 29 Nov 2021 14:11:13 +0000 Subject: [PATCH 7/7] formatting --- mnnpy/mnn.py | 344 +++++++++++++++++++++++++-------------------------- 1 file changed, 172 insertions(+), 172 deletions(-) diff --git a/mnnpy/mnn.py b/mnnpy/mnn.py index a6402f9..83bde3b 100644 --- a/mnnpy/mnn.py +++ b/mnnpy/mnn.py @@ -17,189 +17,189 @@ def marioniCorrect(ref_mat, targ_mat, k1=20, k2=20, fk=5, ndist=3, var_index=None, var_subset=None, cosine_norm=True, n_jobs=None): - """marioniCorrect is a function that corrects for batch effects using the Marioni method. - - Args: - ref_mat (pd.Dataframe): matrix of samples by genes of cPC corrected data that serves as the reference data in the MNN alignment. - In the standard Celligner pipeline this the cell line data. - targ_mat matrix of samples by genes of cPC corrected data that is corrected in the MNN alignment and projected onto the reference data. - In the standard Celligner pipeline this the tumor data. - mnn_kwargs (dict): args to mnnCorrect - k1 (int): number of nearest neighbors to use for the first batch - k2 (int): number of nearest neighbors to use for the second batch - fk (int): number of nearest neighbors to use for the first batch - ndist (int): number of nearest neighbors to use for the first batch - var_index (pd.Series): index of variables to use for the first batch - var_subset (list): list of variables to use for the first batch - n_jobs (int): number of jobs to use for parallelization - - Returns: - pd.Dataframe: corrected dataframe - """ - if n_jobs is None: - n_jobs = cpu_count() - n_cols = ref_mat.shape[1] - if len(var_index) != n_cols: - raise ValueError('The number of vars is not equal to the length of var_index.') - if targ_mat.shape[1] != n_cols: - raise ValueError('The input matrices have inconsistent number of columns.') - - if var_subset is not None: - subref_mat = ref_mat.loc[:, var_subset].values - subtarg_mat = targ_mat.loc[:, var_subset].values - else: - subref_mat = ref_mat.values - subtarg_mat = targ_mat.values - - if cosine_norm: - print('Performing cosine normalization...') - in_batches = _cosineNormalization(subref_mat, subtarg_mat, - cos_norm_in=True, cos_norm_out=True, n_jobs=n_jobs) - subref_mat, subtarg_mat = in_batches - del in_batches - #in_batches = _cosineNormalization(ref_mat, targ_mat, - # cos_norm_in=True, cos_norm_out=True, n_jobs=n_jobs) - #ref_mat, targ_mat = in_batches - #del in_batches - - print(' Looking for MNNs...') - mnn_pairs = findMutualNN(data1=subref_mat, data2=subtarg_mat, k1=k1, k2=k2, n_jobs=n_jobs) - print(' Found '+str(len(mnn_pairs))+' mutual nearest neighbors.') - mnn_ref, mnn_targ = np.array(mnn_pairs).T - - # TODO: this block shouldn't be usefull - idx=np.argsort(mnn_ref) - mnn_ref=mnn_ref[idx] - mnn_targ=mnn_targ[idx] - - # compute the overall batch vector - corvec, _ = _averageCorrection(ref_mat.values, mnn_ref, targ_mat.values, mnn_targ) - overall_batch = corvec.mean(axis=0) - - # remove variation along the overall batch vector - ref_mat = _squashOnBatchDirection(ref_mat.values, overall_batch) - targ = _squashOnBatchDirection(targ_mat.values, overall_batch) - # recompute correction vectors and apply them - re_ave_out, npairs = _averageCorrection(ref_mat, mnn_ref, targ, mnn_targ) - del subref_mat, subtarg_mat, ref_mat - # TODO: why cKDTRee results depend on how we order the input matrix' datapoints?? - distances, index = cKDTree(np.take(targ, np.sort(npairs), 0)[:,var_subset]).query( - x=targ[:, var_subset], - k=min(fk, len(npairs)), - n_jobs=n_jobs) - targ_mat = pd.DataFrame(data=targ, columns=targ_mat.columns, index=targ_mat.index) - targ_mat += _computeTricubeWeightedAvg(re_ave_out[np.argsort(npairs)], index, distances, ndist=ndist) - return targ_mat, mnn_pairs - -#@jit((float32[:, :], float32[:, :], int8, int8, int8)) + """marioniCorrect is a function that corrects for batch effects using the Marioni method. + + Args: + ref_mat (pd.Dataframe): matrix of samples by genes of cPC corrected data that serves as the reference data in the MNN alignment. + In the standard Celligner pipeline this the cell line data. + targ_mat matrix of samples by genes of cPC corrected data that is corrected in the MNN alignment and projected onto the reference data. + In the standard Celligner pipeline this the tumor data. + mnn_kwargs (dict): args to mnnCorrect + k1 (int): number of nearest neighbors to use for the first batch + k2 (int): number of nearest neighbors to use for the second batch + fk (int): number of nearest neighbors to use for the first batch + ndist (int): number of nearest neighbors to use for the first batch + var_index (pd.Series): index of variables to use for the first batch + var_subset (list): list of variables to use for the first batch + n_jobs (int): number of jobs to use for parallelization + + Returns: + pd.Dataframe: corrected dataframe + """ + if n_jobs is None: + n_jobs = cpu_count() + n_cols = ref_mat.shape[1] + if len(var_index) != n_cols: + raise ValueError('The number of vars is not equal to the length of var_index.') + if targ_mat.shape[1] != n_cols: + raise ValueError('The input matrices have inconsistent number of columns.') + + if var_subset is not None: + subref_mat = ref_mat.loc[:, var_subset].values + subtarg_mat = targ_mat.loc[:, var_subset].values + else: + subref_mat = ref_mat.values + subtarg_mat = targ_mat.values + + if cosine_norm: + print('Performing cosine normalization...') + in_batches = _cosineNormalization(subref_mat, subtarg_mat, + cos_norm_in=True, cos_norm_out=True, n_jobs=n_jobs) + subref_mat, subtarg_mat = in_batches + del in_batches + #in_batches = _cosineNormalization(ref_mat, targ_mat, + # cos_norm_in=True, cos_norm_out=True, n_jobs=n_jobs) + #ref_mat, targ_mat = in_batches + #del in_batches + + print(' Looking for MNNs...') + mnn_pairs = findMutualNN(data1=subref_mat, data2=subtarg_mat, k1=k1, k2=k2, n_jobs=n_jobs) + print(' Found '+str(len(mnn_pairs))+' mutual nearest neighbors.') + mnn_ref, mnn_targ = np.array(mnn_pairs).T + + # TODO: this block shouldn't be usefull + idx=np.argsort(mnn_ref) + mnn_ref=mnn_ref[idx] + mnn_targ=mnn_targ[idx] + + # compute the overall batch vector + corvec, _ = _averageCorrection(ref_mat.values, mnn_ref, targ_mat.values, mnn_targ) + overall_batch = corvec.mean(axis=0) + + # remove variation along the overall batch vector + ref_mat = _squashOnBatchDirection(ref_mat.values, overall_batch) + targ = _squashOnBatchDirection(targ_mat.values, overall_batch) + # recompute correction vectors and apply them + re_ave_out, npairs = _averageCorrection(ref_mat, mnn_ref, targ, mnn_targ) + del subref_mat, subtarg_mat, ref_mat + # TODO: why cKDTRee results depend on how we order the input matrix' datapoints?? + distances, index = cKDTree(np.take(targ, np.sort(npairs), 0)[:,var_subset]).query( + x=targ[:, var_subset], + k=min(fk, len(npairs)), + n_jobs=n_jobs) + targ_mat = pd.DataFrame(data=targ, columns=targ_mat.columns, index=targ_mat.index) + targ_mat += _computeTricubeWeightedAvg(re_ave_out[np.argsort(npairs)], index, distances, ndist=ndist) + return targ_mat, mnn_pairs + + #@jit((float32[:, :], float32[:, :], int8, int8, int8)) def findMutualNN(data1, data2, k1, k2, n_jobs): - """findMutualNN finds the mutual nearest neighbors between two sets of data. - - Args: - data1 ([type]): [description] - data2 ([type]): [description] - k1 ([type]): [description] - k2 ([type]): [description] - n_jobs ([type]): [description] - - Returns: - [type]: [description] - """ - k_index_1 = cKDTree(data1).query(x=data2, k=k1, n_jobs=n_jobs)[1] - k_index_2 = cKDTree(data2).query(x=data1, k=k2, n_jobs=n_jobs)[1] - mutuale = [] - for index_2, val in enumerate(k_index_1): - for index_1 in val: - if index_2 in k_index_2[index_1]: - mutuale.append((index_1, index_2)) - return mutuale + """findMutualNN finds the mutual nearest neighbors between two sets of data. + + Args: + data1 ([type]): [description] + data2 ([type]): [description] + k1 ([type]): [description] + k2 ([type]): [description] + n_jobs ([type]): [description] + + Returns: + [type]: [description] + """ + k_index_1 = cKDTree(data1).query(x=data2, k=k1, n_jobs=n_jobs)[1] + k_index_2 = cKDTree(data2).query(x=data1, k=k2, n_jobs=n_jobs)[1] + mutuale = [] + for index_2, val in enumerate(k_index_1): + for index_1 in val: + if index_2 in k_index_2[index_1]: + mutuale.append((index_1, index_2)) + return mutuale def _cosineNormalization(*datas, cos_norm_in, cos_norm_out, n_jobs): - """_cosineNormalization transforms input data to be centered and normalized. - - Args: - cos_norm_in ([type]): [description] - cos_norm_out ([type]): [description] - n_jobs ([type]): [description] - - Returns: - [type]: [description] - """ - datas = [data.toarray().astype(np.float32) if issparse(data) else data.astype(np.float32) for data in datas] - with Pool(n_jobs) as p_n: - in_scaling = p_n.map(l2_norm, datas) - in_scaling = [scaling[:, None] for scaling in in_scaling] - if cos_norm_in: - with Pool(n_jobs) as p_n: - datas = p_n.starmap(scale_rows, zip(datas, in_scaling)) - return datas + """_cosineNormalization transforms input data to be centered and normalized. + + Args: + cos_norm_in ([type]): [description] + cos_norm_out ([type]): [description] + n_jobs ([type]): [description] + + Returns: + [type]: [description] + """ + datas = [data.toarray().astype(np.float32) if issparse(data) else data.astype(np.float32) for data in datas] + with Pool(n_jobs) as p_n: + in_scaling = p_n.map(l2_norm, datas) + in_scaling = [scaling[:, None] for scaling in in_scaling] + if cos_norm_in: + with Pool(n_jobs) as p_n: + datas = p_n.starmap(scale_rows, zip(datas, in_scaling)) + return datas def _averageCorrection(refdata, mnn1, curdata, mnn2): - """_averageCorrection computes correction vectors for each MNN pair, and then averages them for each MNN-involved cell in the second batch. - - Args: - refdata (pandas.DataFrame): matrix of samples by genes of cPC corrected data that serves as the reference data in the MNN alignment. - mnn1 (list): mnn1 pairs - curdata (pandas.DataFrame): matrix of samples by genes of cPC corrected data that is corrected in the MNN alignment and projected onto the reference data. - mnn2 (list): mnn2 pairs - - Returns: - dict: correction vector and pairs - """ - npairs = pd.Series(mnn2).value_counts() - corvec = np.take(refdata, mnn1, 0) - np.take(curdata, mnn2, 0) - cor = np.zeros((len(npairs),corvec.shape[1])) - mnn2 = np.array(mnn2) - #mnn2_sort = np.sort(mnn_targ) - for i, v in enumerate(set(mnn2)): - cor[i] = corvec[mnn2==v].sum(0)/npairs[v] - return cor, list(set(mnn2)) + """_averageCorrection computes correction vectors for each MNN pair, and then averages them for each MNN-involved cell in the second batch. + + Args: + refdata (pandas.DataFrame): matrix of samples by genes of cPC corrected data that serves as the reference data in the MNN alignment. + mnn1 (list): mnn1 pairs + curdata (pandas.DataFrame): matrix of samples by genes of cPC corrected data that is corrected in the MNN alignment and projected onto the reference data. + mnn2 (list): mnn2 pairs + + Returns: + dict: correction vector and pairs + """ + npairs = pd.Series(mnn2).value_counts() + corvec = np.take(refdata, mnn1, 0) - np.take(curdata, mnn2, 0) + cor = np.zeros((len(npairs),corvec.shape[1])) + mnn2 = np.array(mnn2) + #mnn2_sort = np.sort(mnn_targ) + for i, v in enumerate(set(mnn2)): + cor[i] = corvec[mnn2==v].sum(0)/npairs[v] + return cor, list(set(mnn2)) def _squashOnBatchDirection(mat, batch_vec): - """_squashOnBatchDirection - Projecting along the batch vector, and shifting all samples to the center within each batch. + """_squashOnBatchDirection - Projecting along the batch vector, and shifting all samples to the center within each batch. - Args: - mat (pandas.DataFrame): matrix of samples by genes - batch_vec (pandas.Series): batch vector + Args: + mat (pandas.DataFrame): matrix of samples by genes + batch_vec (pandas.Series): batch vector - Returns: - pandas.DataFrame: corrected matrix - """ - batch_vec = batch_vec/np.sqrt(np.sum(batch_vec**2)) - batch_loc = np.dot(mat, batch_vec) - mat = mat + np.outer(np.mean(batch_loc) - batch_loc, batch_vec) - return mat + Returns: + pandas.DataFrame: corrected matrix + """ + batch_vec = batch_vec/np.sqrt(np.sum(batch_vec**2)) + batch_loc = np.dot(mat, batch_vec) + mat = mat + np.outer(np.mean(batch_loc) - batch_loc, batch_vec) + return mat def _computeTricubeWeightedAvg(vals, indices, distances, bandwidth=None, ndist=3): - """_computeTricubeWeightedAvg - Centralized function to compute tricube averages. - - Args: - vals (pandas.DataFrame): correction vector - indices (pandas.DataFrame): nxk matrix for the nearest neighbor indice - distances (pandas.DataFrame): nxk matrix for the nearest neighbor Euclidea distances - bandwidth (float): Is set at 'ndist' times the median distance, if not specified. - ndist (int, optional): By default is MNN_NDIST. - - Returns: - [type]: [description] - """ - if bandwidth is None: - middle = int(np.floor(indices.shape[1]/2)) - mid_dist = distances[:,middle] - bandwidth = mid_dist * ndist - bandwidth = np.maximum(1e-8, bandwidth) - - rel_dist = distances.T/bandwidth - # don't use pmin(), as this destroys dimensions. - rel_dist[rel_dist > 1] = 1 - tricube = (1 - rel_dist**3)**3 - weight = tricube/np.sum(tricube, axis=0) - del rel_dist, tricube, bandwidth - - output = np.zeros((indices.shape[0], vals.shape[1])) - for kdx in range(indices.shape[1]): - output += np.einsum("ij...,i...->ij...", vals[indices[:,kdx]], weight[kdx]) - return output + """_computeTricubeWeightedAvg - Centralized function to compute tricube averages. + + Args: + vals (pandas.DataFrame): correction vector + indices (pandas.DataFrame): nxk matrix for the nearest neighbor indice + distances (pandas.DataFrame): nxk matrix for the nearest neighbor Euclidea distances + bandwidth (float): Is set at 'ndist' times the median distance, if not specified. + ndist (int, optional): By default is MNN_NDIST. + + Returns: + [type]: [description] + """ + if bandwidth is None: + middle = int(np.floor(indices.shape[1]/2)) + mid_dist = distances[:,middle] + bandwidth = mid_dist * ndist + bandwidth = np.maximum(1e-8, bandwidth) + + rel_dist = distances.T/bandwidth + # don't use pmin(), as this destroys dimensions. + rel_dist[rel_dist > 1] = 1 + tricube = (1 - rel_dist**3)**3 + weight = tricube/np.sum(tricube, axis=0) + del rel_dist, tricube, bandwidth + + output = np.zeros((indices.shape[0], vals.shape[1])) + for kdx in range(indices.shape[1]): + output += np.einsum("ij...,i...->ij...", vals[indices[:,kdx]], weight[kdx]) + return output ############################################################################### ##################### Regular MNN Alignment ###################################