Repository Index

WebGL accelerated JavaScript molecular graphics library

• molecular-graphics
• molecular-modeling
• computational-biology
• computational-chemistry

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

The d-SEAMS C++ core engine

• molecular-dynamics-simulation
• molecular-dynamics
• trajectory-analysis
• lua

Accelerated similarity searching of small molecules (bioconductor package)