global-chemA Chemical Knowledge Graph of What is Common in the World.
Stars: ✭ 77 (+208%)
Mutual labels: cheminformatics, smiles, iupac
pysmilesA lightweight python-only library for reading and writing SMILES strings
Stars: ✭ 95 (+280%)
Mutual labels: cheminformatics, smiles
ChemfilesLibrary for reading and writing chemistry files
Stars: ✭ 95 (+280%)
Mutual labels: cheminformatics
Awesome CheminformaticsA curated list of Cheminformatics libraries and software.
Stars: ✭ 244 (+876%)
Mutual labels: cheminformatics
AizynthfinderA tool for retrosynthetic planning
Stars: ✭ 122 (+388%)
Mutual labels: cheminformatics
GninaA deep learning framework for molecular docking
Stars: ✭ 183 (+632%)
Mutual labels: cheminformatics
Lstm chemImplementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Stars: ✭ 87 (+248%)
Mutual labels: 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 (+616%)
Mutual labels: cheminformatics
Kekule.jsA Javascript cheminformatics toolkit.
Stars: ✭ 156 (+524%)
Mutual labels: cheminformatics
ReleaseDeep Reinforcement Learning for de-novo Drug Design
Stars: ✭ 201 (+704%)
Mutual labels: cheminformatics
IndigoUniversal cheminformatics libraries, utilities and database search tools
Stars: ✭ 146 (+484%)
Mutual labels: cheminformatics
Mol2vecMol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
Stars: ✭ 135 (+440%)
Mutual labels: cheminformatics
OddtOpen Drug Discovery Toolkit
Stars: ✭ 186 (+644%)
Mutual labels: 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 (+296%)
Mutual labels: cheminformatics
senpaiMolecular dynamics simulation software
Stars: ✭ 124 (+396%)
Mutual labels: 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 (+244%)
Mutual labels: cheminformatics
Ase aniANI-1 neural net potential with python interface (ASE)
Stars: ✭ 145 (+480%)
Mutual labels: cheminformatics
PubchempyPython wrapper for the PubChem PUG REST API.
Stars: ✭ 171 (+584%)
Mutual labels: cheminformatics