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Tags / Science and math /

Computational chemistry

Software for molecular modeling, molecular dynamics, quantum chemistry, or cheminformatics.

The 51repositories with this Tag gained +966 net stars in the last 30 days, 205% more than the 30 days before.

1 created in the last 90 days · 4 published a release in the last 30 days · 45K stars in total

All in the Repository Index On Trending

Net stars each day, last 30 days+139 last 7 days

Oct 6, 2026Nov 4, 2026

Most net stars, last 30 days

deepchem/deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

+92

19% of the net stars of this Tag

Largest Pace, last 30 days

No other repository gained 2 or more times the net stars of the 30 days before.

Most stars, created in the last 90 days

microsoft/bioemu2

The repository host gives no description.

496

stars in total · created 2 months ago

Where the stars went, last 13 weeks

Net stars gained each week. The repositories that gained the most have their own color.

microsoft/bioemu2 gained 10% of the net stars of this Tag in the last 13 weeks. It was created on Aug 24, 2026.

deepchem/deepchem, week to Aug 12: +21 net starsjwohlwend/boltz, week to Aug 12: +7 net starsrdkit/rdkit, week to Aug 12: +11 net starslammps/lammps, week to Aug 12: +8 net starsAll other repositories, week to Aug 12: +47 net starsdeepchem/deepchem, week to Aug 19: +10 net starsjwohlwend/boltz, week to Aug 19: +11 net starsrdkit/rdkit, week to Aug 19: +12 net starslammps/lammps, week to Aug 19: +8 net starsAll other repositories, week to Aug 19: +55 net starsdeepchem/deepchem, week to Aug 26: +21 net starsjwohlwend/boltz, week to Aug 26: +12 net starsrdkit/rdkit, week to Aug 26: +5 net starslammps/lammps, week to Aug 26: +8 net starsAll other repositories, week to Aug 26: +54 net starsdeepchem/deepchem, week to Sep 2: +13 net starsjwohlwend/boltz, week to Sep 2: +15 net starsrdkit/rdkit, week to Sep 2: +10 net starslammps/lammps, week to Sep 2: +14 net starsAll other repositories, week to Sep 2: +56 net starsdeepchem/deepchem, week to Sep 9: +9 net starsjwohlwend/boltz, week to Sep 9: +10 net starsrdkit/rdkit, week to Sep 9: +9 net starslammps/lammps, week to Sep 9: +10 net starsAll other repositories, week to Sep 9: +45 net starsdeepchem/deepchem, week to Sep 16: +19 net starsjwohlwend/boltz, week to Sep 16: +11 net starsrdkit/rdkit, week to Sep 16: +9 net starslammps/lammps, week to Sep 16: +5 net starsAll other repositories, week to Sep 16: +33 net starsdeepchem/deepchem, week to Sep 23: +15 net starsjwohlwend/boltz, week to Sep 23: +9 net starsrdkit/rdkit, week to Sep 23: +8 net starslammps/lammps, week to Sep 23: +14 net starsAll other repositories, week to Sep 23: +32 net starsdeepchem/deepchem, week to Sep 30: +17 net starsjwohlwend/boltz, week to Sep 30: +13 net starsrdkit/rdkit, week to Sep 30: +6 net starslammps/lammps, week to Sep 30: +8 net starsAll other repositories, week to Sep 30: +35 net starsdeepchem/deepchem, week to Oct 7: +20 net starsjwohlwend/boltz, week to Oct 7: +12 net starsrdkit/rdkit, week to Oct 7: +6 net starslammps/lammps, week to Oct 7: +13 net starsAll other repositories, week to Oct 7: +29 net starsdeepchem/deepchem, week to Oct 14: +16 net starsjwohlwend/boltz, week to Oct 14: +13 net starsrdkit/rdkit, week to Oct 14: +14 net starslammps/lammps, week to Oct 14: +8 net starsAll other repositories, week to Oct 14: +78 net starsdeepchem/deepchem, week to Oct 21: +22 net starsjwohlwend/boltz, week to Oct 21: +15 net starsrdkit/rdkit, week to Oct 21: +11 net starslammps/lammps, week to Oct 21: +11 net starsAll other repositories, week to Oct 21: +46 net starsmicrosoft/bioemu2, week to Oct 28: +102 net starsdeepchem/deepchem, week to Oct 28: +30 net starsjwohlwend/boltz, week to Oct 28: +17 net starsrdkit/rdkit, week to Oct 28: +17 net starslammps/lammps, week to Oct 28: +8 net starsAll other repositories, week to Oct 28: +61 net starsmicrosoft/bioemu2, week to Nov 4: +41 net starsdeepchem/deepchem, week to Nov 4: +19 net starsjwohlwend/boltz, week to Nov 4: +14 net starsrdkit/rdkit, week to Nov 4: +19 net starslammps/lammps, week to Nov 4: +10 net starsAll other repositories, week to Nov 4: +40 net stars

Compare growth

51 repositories with this Tag. Select a column name to change the order.

#RepositoryStarsGained, 90 daysPace
21epam/Indigo

Universal cheminformatics toolkit, utilities and database search tools

414+12–
22molecularsets/moses

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

996+11–
23BenevolentAI/guacamol

Benchmarks for generative chemistry

538+11–
24Mariewelt/OpenChem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

760+10–
25mordred-descriptor/mordred

a molecular descriptor calculator

486+10–
26guanjq/targetdiff

The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)

351+7–
27hkmztrk/DeepDTA

Source code for "DeepDTA: deep drug-target binding affinity prediction"

309+7–
28AstraZeneca/chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

788+6–
29bjodah/chempy

⚗ A package useful for chemistry written in Python

659+6–
30thinng/GraphDTA

GraphDTA: Predicting drug-target binding affinity with graph neural networks

311+6–
31chembl/ChEMBL_Structure_Pipeline

ChEMBL database structure pipelines

251+6–
32reaktoro/reaktoro

a unified framework for modeling chemically reactive systems

222+6–
33mojaie/MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics

230+5–
34dockstring/dockstring

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

193+5–
35awslabs/dgl-lifesci

Python package for graph neural networks in chemistry and biology

811+4–
36seyonechithrananda/bert-loves-chemistry

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.

502+4–
37isayev/ReLeaSE

Deep Reinforcement Learning for de-novo Drug Design

375+3–
38connorcoley/rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

191+3–
39mcs07/MolVS

Molecule Validation and Standardization

189+3–
40devalab/molgpt

The repository host gives no description.

178+3–

Faster than the 30 days before

Net stars of the last 30 days are 2 or more times those of the 30 days before.

No repository with this Tag meets this rule now.

Slower than the 30 days before

Net stars of the last 30 days are 50% or less of those of the 30 days before.

No repository with this Tag meets this rule now.

New in the last 90 days

Created on GitHub in the last 90 days.

  1. microsoft/bioemu20 · 2 months ago

Older than 2 years, still releasing

Created more than 2 years ago, with a push in the last 7 days and a GitHub release in the last 30 days.

  1. lammps/lammps3.1K · release 3 days ago
  2. hachmannlab/chemml180 · release 8 days ago

Last release more than 180 days ago

The newest GitHub release is more than 180 days old. A repository that never published a release is not in this list.

  1. deepchem/deepchem7.1K · release 2 years ago
  2. jwohlwend/boltz4.3K · release last year
  3. gcorso/DiffDock1.6K · release 2 years ago
  4. kexinhuang12345/DeepPurpose1.2K · release 5 years ago
  5. deepmodeling/Uni-Mol1.2K · release 2 years ago
All 20 in the table

Top GitHub topics with this Tag

Primary languages

How a repository gets this Tag

An agent reads the description, the GitHub topics, and the start of the README of each repository. It chooses Tags only from the Tag list in the AwesomeRepos source code. For each Tag, it quotes the text. A code check keeps the Tag only when the quote is in that text. The page of each repository shows the quote of each of its Tags. A Tag does not rank repositories. It does not say that one repository can replace another. To report a wrong Tag, use "Report a problem with this page" on the page of the repository.

How the numbers are counted

All numbers come from the Star History of the repositories that have the Tag now. A period is a run of complete UTC days. All numbers on this page count only the repositories that AwesomeRepos shows in lists. A machine computes them each hour.

For each repository, a period counts only when Star History has each of its days, or when the repository was created in the period. Otherwise the table shows "–". The bars of a week with no complete data are grey.

The Pace is the net stars of a period divided by the net stars of the period before. It shows only when Star History covers each day of the period before, with at least 3 net stars a day on average.

The chart at the top adds up the net stars of all the repositories with the Tag. A rising Admission comes into the Repository Index because it gained stars quickly. Its Star History before its Admission comes from the Repository Host. Thus the days before many rising Admissions are higher than they were for the repositories in the index at that time.

The releases are the GitHub releases of each repository. The lists and the table do not rank repositories, and they do not say that one repository can replace another.