☆18Dec 2, 2024Updated 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:
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Mar 10, 2026Updated last week
- Rigid body fitting of atomic strucures in cryo-electron microscopy density maps☆22Jan 28, 2026Updated last month
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.☆16Dec 20, 2022Updated 3 years ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- A wxPython graphical interface for the PyRosetta and Rosetta protein modeling suites☆29May 23, 2018Updated 7 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆13Dec 7, 2021Updated 4 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆24Jan 16, 2026Updated 2 months ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- ☆25Oct 30, 2020Updated 5 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last month
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 6 months ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated last year
- ☆16May 11, 2016Updated 9 years ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 6 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 years ago
- ☆44Aug 7, 2024Updated last year
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20May 22, 2019Updated 6 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 4 months ago
- A suite of tools to explore protein structures with Protein Blocks☆29Jan 27, 2021Updated 5 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆17Dec 13, 2020Updated 5 years ago
- PyMOL-wasm port's binary and html/javascript code☆33Sep 15, 2025Updated 6 months ago
- Browser extension to check and uptate archival of repositories in Software Heritage☆19Jan 6, 2024Updated 2 years ago
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆21Jan 29, 2015Updated 11 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago