cheminformatics
There are 689 repositories under cheminformatics topic.
rdkit/rdkit
The official sources for the RDKit library
openbabel/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
lightaime/deep_gcns_torch
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
mims-harvard/TDC
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
scipipe/scipipe
Robust, flexible and resource-efficient pipelines using Go and the commandline
hsiaoyi0504/awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
awslabs/dgl-lifesci
Python package for graph neural networks in chemistry and biology
gnina/gnina
A deep learning framework for molecular docking
MolecularAI/aizynthfinder
A tool for retrosynthetic planning
CalebBell/thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MolecularAI/REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
cdk/cdk
The Chemistry Development Kit
datamol-io/datamol
Molecular Processing Made Easy.
mcs07/PubChemPy
Python wrapper for the PubChem PUG REST API.
oddt/oddt
Open Drug Discovery Toolkit
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
chembl/chembl_webresource_client
Official Python client for accessing ChEMBL API
dewberryants/asciiMol
Curses based ASCII molecule viewer for terminals.
epam/Indigo
Universal cheminformatics toolkit, utilities and database search tools
isayev/ReLeaSE
Deep Reinforcement Learning for de-novo Drug Design
DSPsleeporg/smiles-transformer
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
experimental-design/bofire
Experimental design and (multi-objective) bayesian optimization.
AngelRuizMoreno/Jupyter_Dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
partridgejiang/Kekule.js
A Javascript cheminformatics toolkit.
samoturk/mol2vec
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
lukasturcani/stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
wjm41/molplotly
add-on to plotly which show molecule images on mouseover!
Mishima-syk/py4chemoinformatics
Python for chemoinformatics
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
benb111/awesome-small-molecule-ml
A curated list of resources for machine learning for small-molecule drug discovery
cbouy/mols2grid
Interactive molecule viewer for 2D structures
isayev/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
scikit-fingerprints/scikit-fingerprints
Scikit-learn compatible library for molecular fingerprints
XuhanLiu/DrugEx
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
mojaie/MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics