rcsb / py-rcsb_db
RCSB Python Database Utility Classes
☆11Updated last month
Related projects ⓘ
Alternatives and complementary repositories for py-rcsb_db
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆10Updated 4 years ago
- A validating SMILES parser, with support for incomplete SMILES☆24Updated 2 years ago
- ☆14Updated 2 years ago
- Web cards/apps describing peptides☆23Updated last year
- A bridge between Biotite and OpenMM☆13Updated 6 months ago
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2☆11Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Utilities for interacting with PubChem☆18Updated 9 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆16Updated 2 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆24Updated last year
- ☆35Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆27Updated last week
- Paper for release☆11Updated 3 years ago
- Make valid molecular graphs!☆22Updated 8 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 6 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Updated 3 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Script to facilitate the making of horizontal scripts☆15Updated 6 months ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆24Updated last month
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆26Updated 4 years ago
- ☆16Updated 5 years ago
- ☆13Updated 2 years ago
- ☆14Updated last year