py4chemoinformaticsPython for chemoinformatics
Stars: ✭ 78 (+178.57%)
Mutual labels: chemistry, cheminformatics, drug-discovery, chemoinformatics
chembienceA Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Stars: ✭ 41 (+46.43%)
Mutual labels: chemistry, cheminformatics, chemoinformatics
MolDQN-pytorchA PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Stars: ✭ 58 (+107.14%)
Mutual labels: chemistry, drug-discovery
Chembl webresource clientOfficial Python client for accessing ChEMBL API.
Stars: ✭ 165 (+489.29%)
Mutual labels: chemistry, cheminformatics
PubchempyPython wrapper for the PubChem PUG REST API.
Stars: ✭ 171 (+510.71%)
Mutual labels: chemistry, cheminformatics
StkA Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Stars: ✭ 99 (+253.57%)
Mutual labels: chemistry, cheminformatics
senpaiMolecular dynamics simulation software
Stars: ✭ 124 (+342.86%)
Mutual labels: chemistry, cheminformatics
Jupyter DockJupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
Stars: ✭ 179 (+539.29%)
Mutual labels: cheminformatics, drug-discovery
Version3Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
Stars: ✭ 53 (+89.29%)
Mutual labels: chemistry, cheminformatics
molecular-VAEImplementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
Stars: ✭ 36 (+28.57%)
Mutual labels: cheminformatics, chemoinformatics
global-chemA Chemical Knowledge Graph of What is Common in the World.
Stars: ✭ 77 (+175%)
Mutual labels: cheminformatics, chemoinformatics
Kekule.jsA Javascript cheminformatics toolkit.
Stars: ✭ 156 (+457.14%)
Mutual labels: chemistry, cheminformatics
IndigoUniversal cheminformatics libraries, utilities and database search tools
Stars: ✭ 146 (+421.43%)
Mutual labels: chemistry, cheminformatics
Awesome CheminformaticsA curated list of Cheminformatics libraries and software.
Stars: ✭ 244 (+771.43%)
Mutual labels: chemistry, cheminformatics
Ase aniANI-1 neural net potential with python interface (ASE)
Stars: ✭ 145 (+417.86%)
Mutual labels: chemistry, cheminformatics
Smiles TransformerOriginal implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Stars: ✭ 86 (+207.14%)
Mutual labels: chemistry, cheminformatics
ChemfilesLibrary for reading and writing chemistry files
Stars: ✭ 95 (+239.29%)
Mutual labels: chemistry, cheminformatics
chempropFast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Stars: ✭ 75 (+167.86%)
Mutual labels: chemistry, drug-discovery
mongodb-chemistryIdeas for chemical similarity searches in MongoDB.
Stars: ✭ 23 (-17.86%)
Mutual labels: chemistry, cheminformatics
