ptools / ptools-legacyLinks
☆18Updated last year
Alternatives and similar repositories for ptools-legacy
Users that are interested in ptools-legacy are comparing it to the libraries listed below
Sorting:
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Updated 3 years ago
- Data repository for pkasolver☆12Updated 3 years ago
- Paper for release☆11Updated 4 years ago
- Flexible Artificial Intelligence Docking☆17Updated 5 months ago
- Tautomer ratios in solution☆27Updated 4 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 8 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- FragIt main repository☆26Updated 9 months ago
- ☆10Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated 3 years ago
- ☆14Updated 3 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Updated 3 weeks ago
- ☆13Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated last month
- ☆20Updated 5 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 10 months ago
- ☆15Updated 5 months ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Updated 3 years ago
- Models trained on the SPICE dataset☆10Updated 3 years ago
- ☆13Updated 4 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 4 years ago
- ☆11Updated 7 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago