Statistics for topic cheminformatics

RepositoryStats tracks 604,717 Github repositories, of these 95 are tagged with the cheminformatics topic. The most common primary language for repositories using this topic is Python (47). Other languages include: Jupyter Notebook (21)

Stargazers over time for topic cheminformatics

Most starred repositories for topic cheminformatics (view more)

rdkit
rdkit rdkit
895
2.8k
bsd-3-clause
78
The official sources for the RDKit library
rdkit python c-plus-plus cheminformatics
Created 2013-05-12
8,002 commits to master branch, last one a day ago
lightaime
deep_gcns_torch lightaime
156
1.1k
mit
17
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
pytorch deep-gcns data-mining deep-learning bioinformatics social-network 3d-point-clouds cheminformatics computer-vision science-research graph-neural-networks geometric-deep-learning graph-convolutional-networks
Created 2019-07-30
312 commits to master branch, last one 2 years ago
openbabel
openbabel openbabel
423
1.1k
gpl-2.0
70
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
chemistry c-plus-plus chemical-data cheminformatics chemical-toolbox
Created 2008-12-26
6,136 commits to master branch, last one 27 days ago
scipipe
scipipe scipipe
72
1.1k
mit
38
Robust, flexible and resource-efficient pipelines using Go and the commandline
go fbp golang scipipe dataflow pipeline workflow bioinformatics cheminformatics workflow-engine scientific-workflows bioinformatics-pipeline
Created 2015-03-07
986 commits to master branch, last one 6 months ago
mims-harvard
TDC mims-harvard
179
1.0k
mit
26
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
biology biotech datasets medicine chemistry benchmarks biomedicine therapeutics deep-learning bioinformatics drug-discovery cheminformatics machine-learning precision-medicine artificial-intelligence
Created 2020-09-17
1,274 commits to main branch, last one 3 days ago
awslabs
dgl-lifesci awslabs
154
739
apache-2.0
17
Python package for graph neural networks in chemistry and biology
dgl molecule deep-learning bioinformatics drug-discovery cheminformatics graph-neural-networks geometric-deep-learning
Created 2020-04-23
236 commits to master branch, last one about a year ago

Trending repositories for topic cheminformatics (view more)

Last 3 days (new repositories)
no newly created repositories trending in the last 3 days
Last 3 days (absolute gain)
rdkit
rdkit/rdkit

The official sources for the RDKit library

2,754 (+11)
bsd-3-clause
chembl
chembl/chembl_webresource_client

Official Python client for accessing ChEMBL API

387 (+2)
mcocdawc
mcocdawc/chemcoord

A python module for manipulating cartesian and internal coordinates.

75 (+1)
lgpl-3.0
experimental-design
experimental-design/bofire

Experimental design and (multi-objective) bayesian optimization.

250 (+1)
bsd-3-clause
MolecularAI
MolecularAI/REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

393 (+1)
apache-2.0
Last 3 days (relative gain)
mcocdawc
mcocdawc/chemcoord

A python module for manipulating cartesian and internal coordinates.

75 (+1%)
lgpl-3.0
chembl
chembl/chembl_webresource_client

Official Python client for accessing ChEMBL API

387 (+0.5%)
experimental-design
experimental-design/bofire

Experimental design and (multi-objective) bayesian optimization.

250 (+0.4%)
bsd-3-clause
rdkit
rdkit/rdkit

The official sources for the RDKit library

2,754 (+0.4%)
bsd-3-clause
MolecularAI
MolecularAI/REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

393 (+0.3%)
apache-2.0
Last week (new repositories)
no newly created repositories trending in the last week
Last week (absolute gain)
rdkit
rdkit/rdkit

The official sources for the RDKit library

2,754 (+15)
bsd-3-clause
cdk
cdk/cdk

The Chemistry Development Kit

515 (+9)
lgpl-2.1
gnina
gnina/gnina

A deep learning framework for molecular docking

657 (+5)
apache-2.0
chembl
chembl/chembl_webresource_client

Official Python client for accessing ChEMBL API

387 (+3)
mims-harvard
mims-harvard/TDC

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

1,038 (+3)
mit
Last week (relative gain)
ethanbass
ethanbass/chromConverter

Parsers for chromatography data in R (HPLC-DAD/UV, GC-FID, MS)

33 (+3%)
gpl-3.0
chiang-yuan
chiang-yuan/llamp

A web app and Python API for multi-modal RAG framework to ground LLMs on high-fidelity materials informatics. An agentic materials scientist powered by @materialsproject, @langchain-ai, and @openai

74 (+3%)
cdk
cdk/cdk

The Chemistry Development Kit

515 (+2%)
lgpl-2.1
CDDLeiden
CDDLeiden/QSPRpred

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

58 (+2%)
mit
mcocdawc
mcocdawc/chemcoord

A python module for manipulating cartesian and internal coordinates.

75 (+1%)
lgpl-3.0
Last month (new repositories)
no newly created repositories trending in the last month
Last month (absolute gain)
rdkit
rdkit/rdkit

The official sources for the RDKit library

2,754 (+40)
bsd-3-clause
openbabel
openbabel/openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

1,116 (+15)
gpl-2.0
gnina
gnina/gnina

A deep learning framework for molecular docking

657 (+13)
apache-2.0
cdk
cdk/cdk

The Chemistry Development Kit

515 (+12)
lgpl-2.1
mims-harvard
mims-harvard/TDC

Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science

1,038 (+10)
mit
Last month (relative gain)
nrflynn2
nrflynn2/ml-drug-discovery

The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)

25 (+14%)
apache-2.0
learningmatter-mit
learningmatter-mit/PatentChem

Downloads USPTO patents and finds molecules related to keyword queries

53 (+8%)
mit
molML
molML/s4-for-de-novo-drug-design

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

63 (+7%)
mit
ethanbass
ethanbass/chromConverter

Parsers for chromatography data in R (HPLC-DAD/UV, GC-FID, MS)

33 (+6%)
gpl-3.0
kevingreenman
kevingreenman/awesome-chemical-engineering-education

A curated list of online chemical engineering education resources

140 (+6%)
cc0-1.0
Last 12-months (new repositories)
CDDLeiden
CDDLeiden/PCMol

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

59
mit
DrugBud-Suite
DrugBud-Suite/DockM8

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

36
gpl-3.0
DrugBud-Suite
DrugBud-Suite/CADD_Vault

No description

36
cc-by-4.0
Last 12-months (absolute gain)
rdkit
rdkit/rdkit

The official sources for the RDKit library

2,754 (+444)
bsd-3-clause
MolecularAI
MolecularAI/REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

393 (+247)
apache-2.0
openbabel
openbabel/openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

1,116 (+187)
gpl-2.0
experimental-design
experimental-design/bofire

Experimental design and (multi-objective) bayesian optimization.

250 (+160)
bsd-3-clause
gnina
gnina/gnina

A deep learning framework for molecular docking

657 (+153)
apache-2.0
Last 12-months (relative gain)
CDDLeiden
CDDLeiden/PCMol

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

59 (+883%)
mit
Smoren
Smoren/molecular-ts

Virtual chemistry simultaion. Particle automata. Visualization of the behavior of particles in 2D and 3D space. Artifical life research.

31 (+417%)
mit
mqcomplab
mqcomplab/iSIM

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real num...

35 (+338%)
mit
CDDLeiden
CDDLeiden/QSPRpred

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.

58 (+314%)
mit
molML
molML/s4-for-de-novo-drug-design

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

63 (+294%)
mit