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opam
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opam-version: "2.0"
authors: "Francois Berenger"
maintainer: "unixjunkie@sdf.org"
homepage: "https://github.com/UnixJunkie/linwrap"
bug-reports: "https://github.com/UnixJunkie/linwrap/issues"
dev-repo: "git+https://github.com/UnixJunkie/linwrap.git"
license: "BSD-3-Clause"
build: ["dune" "build" "-p" name "-j" jobs]
install: ["cp" "bin/ecfp6.py" "%{bin}%/linwrap_ecfp6.py"]
depends: [
"base-unix"
"batteries"
"conf-liblinear-tools"
"cpm" {>= "11.0.0"}
"dokeysto_camltc"
"dolog" {>= "4.0.0" & < "5.0.0"}
"dune" {>= "1.10"}
"minicli" {>= "5.0.0"}
"parany" {>= "11.0.0"}
]
# the package can compile and install without the depopts.
# however, some tools and options will not work anymore at run-time
depopts: [
"conf-gnuplot"
"conf-python-3"
"conf-rdkit"
]
synopsis: "Wrapper around liblinear-tools"
description: """
For classification, only L2-regularized logistic regression is supported.
For regression, only linear SVR.
When doing classification with bagging, each model is trained on balanced
bootstraps from the training set (one bootstrap for the positive class,
one for the negative class). The size of the bootstrap is the size of the
smallest (under-represented) class.
usage: linwrap
-i <filename>: training set or DB to screen
[-o <filename>]: predictions output file
[-np <int>]: ncores
[-c <float>]: fix C
[-e <float>]: fix epsilon (for SVR);
(0 <= epsilon <= max_i(|y_i|))
[-w <float>]: fix w1
[--no-plot]: no gnuplot
[-k <int>]: number of bags for bagging (default=off)
[{-n|--NxCV} <int>]: folds of cross validation
[--mcc-scan]: MCC scan for a trained model (requires n>1)
also requires (c, w, k) to be known
[--seed <int>]: fix random seed
[-p <float>]: training set portion (in [0.0:1.0])
[--pairs]: read from .AP files (atom pairs; will offset feat. indexes by 1)
[--train <train.liblin>]: training set (overrides -p)
[--valid <valid.liblin>]: validation set (overrides -p)
[--test <test.liblin>]: test set (overrides -p)
[{-l|--load} <filename>]: prod. mode; use trained models
[{-s|--save} <filename>]: train. mode; save trained models
[-f]: force overwriting existing model file
[--scan-c]: scan for best C
[--scan-e <int>]: epsilon scan #steps for SVR
[--regr]: regression (SVR); also, implied by -e and --scan-e
[--scan-w]: scan weight to counter class imbalance
[--w-range <float>:<int>:<float>]: specific range for w
(semantic=start:nsteps:stop)
[--c-range <float,float,...>] explicit scan range for C
(example='0.01,0.02,0.03')
[--k-range <int,int,...>] explicit scan range for k
(example='1,2,3,5,10')
[--scan-k]: scan number of bags (advice: optim. k rather than w)
"""
url {
src: "https://github.com/UnixJunkie/linwrap/archive/v9.0.0.tar.gz"
checksum: [
"sha256=739f4708e380f00e4c3e3c544c0ee875dc487d40fe5f26d4302e1dc2aaa1fb55"
"md5=ca0688f3e624840b45bf58addb515bb1"
]
}