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de_novo_design_RNN Public
Code for "De novo molecular design with chemical language models"
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whales_descriptors Public
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
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ISC2021_QSAR Public
Materials for the International School of Chemometrics 2021
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scaffold_hopping_whales Public
Code to perform scaffold hopping and virtual screening using WHALES descriptors.
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doi2bib Public
Forked from bibcure/doi2bibget the bibtex string given a doi
Python MIT License UpdatedJul 17, 2020 -
ADRtarget Public
Forked from samanfrm/ADRtargetMachine learning guided association of adverse drug reactions with in vitro off-target pharmacology
Jupyter Notebook GNU General Public License v3.0 UpdatedJul 3, 2020 -
BIMODAL Public
Forked from ETHmodlab/BIMODALSupporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
Python UpdatedJun 3, 2020 -
uncertainty-deep-learning Public
Forked from cpark321/uncertainty-deep-learningJupyter Notebook UpdatedMay 23, 2020 -
awesome-ml-courses Public
Forked from luspr/awesome-ml-coursesAwesome free machine learning and AI courses with video lectures.
1 UpdatedMay 16, 2020 -
automated-qsar-framework Public
Forked from LabMolUFG/automated-qsar-frameworkAutomated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
UpdatedApr 14, 2020 -
CATS2D Public
Forked from iwatobipen/CATS2Drdkit_cats2d
Jupyter Notebook MIT License UpdatedDec 3, 2019 -
modlAMP Public
Forked from alexarnimueller/modlAMPPython package for peptide sequence generation, peptide descriptor calculation and sequence analysis.
Python Other UpdatedNov 13, 2019 -
virtual_libraries Public
Forked from ETHmodlab/virtual_librariesThis is the supporting code for the paper «Generating customized compound libraries for drug discovery with machine intelligence».
Python MIT License UpdatedNov 8, 2019 -
interpretability-literature Public
Forked from amarasovic/interpretability-literatureUpdatedOct 18, 2019 -
REINVENT Public
Forked from MarcusOlivecrona/REINVENTMolecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
Python MIT License UpdatedOct 15, 2019 -
pytorch-transformer Public
Forked from phohenecker/pytorch-transformerA PyTorch implementation of the Transformer model from "Attention Is All You Need".
Python Other UpdatedJul 13, 2019 -
condalab Public
Forked from sg-s/condalabMATLAB utility to switch between Anaconda environments
MATLAB UpdatedFeb 14, 2019 -
FCD Public
Forked from bioinf-jku/FCDFréchet ChemNet Distance: A quality measure for generative models for molecules
Python GNU Lesser General Public License v3.0 UpdatedJan 10, 2019 -
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solubility Public
Forked from PatWalters/solubilityAn implementation of Delaney's ESOL method using the RDKit
Python MIT License UpdatedSep 6, 2018 -
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