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nonconformist Public
Forked from donlnz/nonconformistPython implementation of the conformal prediction framework.
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RDKit-Cats2D Public
Forked from arthuc01/RDKit-Cats2DModification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.
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psikit Public
Forked from Mishima-syk/psikitpsi4+RDKit
Python BSD 3-Clause "New" or "Revised" License UpdatedNov 6, 2019 -
ESP_DNN Public
Forked from AstexUK/ESP_DNNA Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
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pcm4psikit Public
PCMsolver inputfile maker with psikit
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Lomap Public
Forked from MobleyLab/LomapAlchemical mutation scoring map
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ngfp_benchmark Public
Forked from PatWalters/ngfp_benchmarkBenchmark Tests of Neural Graph Fingerprints
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py4chemoinformatics Public
Forked from joofio/py4chemoinformaticsPython for chemoinformatics
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SMARTS Public
Forked from SqrtNegInf/SMARTSSMARTS: 'regular expressions' for chemical structures
Fortran UpdatedJun 21, 2018 -
molencoder Public
Forked from cxhernandez/molencoderMolecular AutoEncoder in PyTorch
Python MIT License UpdatedJan 11, 2018 -
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mcts Public
Forked from hildensia/mctsAn implementation of Monte Carlo Tree Search in python
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