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1. deepchem/deepchem deepchem/deepchem Public

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

   Python 6.7k 2.2k

2. mbuild mbuild Public

   Forked from mosdef-hub/mbuild

   A hierarchical, component based molecule builder

   Python

3. polyply_1.0 polyply_1.0 Public

   Forked from marrink-lab/polyply_1.0

   Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates

   Python

4. langchain-ai/langchain langchain-ai/langchain Public

   The agent engineering platform. Available in TypeScript!

   Python 136k 22.5k

5. MDAnalysis/mdanalysis MDAnalysis/mdanalysis Public

   MDAnalysis is a Python library to analyze molecular dynamics simulations.

   Python 1.6k 832

6. polymer_datasets polymer_datasets Public

   2