"computational-chemistry" Awesome Lists
awesome-python-chemistry
A curated list of Python packages related to chemistry
atomistic-simulations chemistry computational-chemistry molecular-dynamics python-chemistry quantum-chemistry simulation
1,220 stars
220 forks
149 projects
Last updated: 28 Apr 2025
awesome-pretrain-on-molecules
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
awesome chemical-language-models computational-chemistry drug-discovery drug-discovery-and-development finetuning gnns graph-representation-learning molecular-representation-learning molecule
525 stars
56 forks
242 projects
Last updated: 08 Jun 2025
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure
498 stars
44 forks
381 projects
Last updated: 24 May 2025
top-pharma50
Top open source software from the top 50 pharmaceutical companies
ai awesome awesome-list awesome-lists bioinformatics biology-ai computational-biology computational-chemistry ebiology life-sciences
61 stars
3 forks
201 projects
Last updated: 16 Apr 2025
top-life-sciences
Top Life Sciences open-source software
ai awesome awesome-list awesome-lists bioinformatics biology biology-ai computational-biology computational-chemistry ebiology
10 stars
2 forks
201 projects
Last updated: 30 Mar 2025
top-pharma-fr
Top open source software from French pharmaceutical companies
ai awesome awesome-list awesome-lists bioinformatics biology-ai computational-biology computational-chemistry ebiology france
3 stars
0 forks
83 projects
Last updated: 29 Apr 2025