hacked code to bicluster molecules using rdkit and scikitlearn
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Updated
Jan 18, 2018 - Python
hacked code to bicluster molecules using rdkit and scikitlearn
Tool for creating deep learning model for predicting properties of chemical compounds based on SMILES.
A simple SMILES validator and parser using pyparsing
Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert
The BERT-based embedding model for SMILES molecule representation
PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
DeepSMILES - A variant of SMILES for use in machine-learning
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
Script developed to transform the amino acid smiles to one letter code for later analysis
yet another ChemClassifier (Python based on wikibase-cli and rdkit)
3D diverse conformers generation using rdkit
Binary string classification of SMILES with an LSTM
A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.
A Python Framework for Integrating Classical and Quantum Mechanical Simulation Data, Experimental Data, and Cheminformatics into a Unified Predictive Engine for Macromolecular Design
GNN model to learn latent space representations of glycans on an atomic level
A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.
Semi-supervised learning techniques (pseudo-label, mixmatch, and co-training) for pre-trained BERT language model amidst low-data regime based on molecular SMILES from the Molecule Net benchmark.
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
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