⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
Repository Index
47,133 repositories indexed
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A C++14-compatible physical units library with no dependencies and a single-file delivery option. Emphasis on safety, accessibility, performance, and developer experience.
- cpp
- cpp14
- cpp14-library
- dimensional-analysis
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
A common lisp library that provides a numeric type with optional unit and/or uncertainty for computations with automatic error propagation.
Utility library to pretty print physical values in proper metric units
- ada2012
- ada
- utility-library
- formatting-output