py4chemoinformatics by Mishima-syk

Python for chemoinformatics

updated at May 28, 2024, 3:50 a.m.

16 +0

218 +1

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OpenChem by Mariewelt

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

updated at May 27, 2024, 12:18 p.m.

36 +0

663 +1

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ProDy by prody

A Python Package for Protein Dynamics Analysis

updated at May 27, 2024, 11:37 a.m.

25 +0

396 +1

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awesome-small-molecule-ml by benb111

A curated list of resources for machine learning for small-molecule drug discovery

updated at May 27, 2024, 8:37 a.m.

16 +0

179 +1

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mordred by mordred-descriptor

a molecular descriptor calculator

updated at May 27, 2024, 4:42 a.m.

19 +0

334 +1

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rd_filters by PatWalters

A script to run structural alerts using the RDKit and ChEMBL

updated at May 24, 2024, 3:06 a.m.

15 +0

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ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

updated at May 23, 2024, 12:55 a.m.

15 +0

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3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

updated at May 22, 2024, 12:42 p.m.

29 +0

765 +0

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awesome-molecular-docking by Thinklab-SJTU

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

updated at May 22, 2024, 9:53 a.m.

3 +0

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MolVS by mcs07

Molecule Validation and Standardization

updated at May 20, 2024, 3:06 p.m.

19 +0

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opsin by dan2097

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

updated at May 19, 2024, 3:03 a.m.

6 +0

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chainer-chemistry by chainer

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

updated at May 17, 2024, 11:03 a.m.

55 +0

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webchem by ropensci

Chemical Information from the Web

updated at May 17, 2024, 6:07 a.m.

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rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

updated at May 13, 2024, 8:22 a.m.

9 +0

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mol2vec by samoturk

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

updated at May 11, 2024, 3:29 p.m.

11 +0

246 +0

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auto-qchem by doyle-lab-ucla

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

updated at May 7, 2024, 1:35 a.m.

5 +0

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CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

updated at April 29, 2024, 9:24 p.m.

3 +0

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chemmodlab by jrash

chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

updated at April 24, 2024, 2:41 p.m.

2 +0

14 +0

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olorenchemengine by Oloren-AI

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

updated at March 23, 2024, 9:37 a.m.

5 +0

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razi by rvianello

A cheminformatics extension for the SQLAlchemy database toolkit.

updated at March 3, 2024, 1:01 p.m.

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