71 Open Source Cheminformatics Software Projects
Free and open source cheminformatics code projects including engines, APIs, generators, and tools.
Openbabel 444 ⭐
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Thermo 248 ⭐
Thermodynamics, phase equilibria, transport properties and chemical database component of Chemical Engineering Design Library (ChEDL)
Mol2vec 120 ⭐
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
Lukasturcani Stk 82 ⭐
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Smiles Transformer 59 ⭐
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Ani1_dataset 49 ⭐
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Scaffoldgraph 49 ⭐
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Deepscreen 39 ⭐
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
Chembience 28 ⭐
A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
Sirius Libs 28 ⭐
sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java
Chopralab Lemon 32 ⭐
A framework for rapidly mining structural information from the Protein Data Bank
Padme 23 ⭐
This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep learning.
Rcpi 18 ⭐
Molecular informatics toolkit with a comprehensive integration of bioinformatics and cheminformatics tools for drug discovery.
Pidginv3 17 ⭐
Protein target prediction using random forests and reliability-density neighbourhood analysis
Aksub99 Molecular Vae 16 ⭐
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
Smiles X 18 ⭐
Autonomous characterization of molecular compounds from small datasets without descriptors
Molecular Vae 15 ⭐
Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
Organic Chemistry Reaction Prediction Using Nmt 14 ⭐
organic chemistry reaction prediction using NMT with Attention
Q2 Qemistree 12 ⭐
Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".
Boecker Lab Sirius 13 ⭐
SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
Tangram 11 ⭐
:black_square_button::atom_symbol: A collection of molecular modelling tools for UCSF Chimera
Kotori & Scopy 13 ⭐
An integrated negative design python library for desirable HTS/VS database design
Chemixnet 10 ⭐
Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations
Null 14 ⭐
Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).