Updated 6 months ago
cheminformatics-microservice
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
Artificial Intelligence and Machine Learning
Updated 6 months ago
clusttraj
Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar structures.
Updated 6 months ago
plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294