☆10Nov 23, 2018Updated 7 years ago
Alternatives and similar repositories for CAT
Users that are interested in CAT are comparing it to the libraries listed below
Sorting:
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- Gem to allow easy access to data from the WIPO PATENTSCOPE Web Service☆18Jan 11, 2021Updated 5 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 6 years ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 3 years ago
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 3 years ago
- ☆65Oct 11, 2022Updated 3 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Sep 2, 2022Updated 3 years ago
- Alchemical mutation scoring map☆41Apr 7, 2022Updated 3 years ago
- Generate and perturb protein structural ensembles using the ExProSE algorithm☆23Oct 23, 2024Updated last year
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 6 years ago
- Cryptic pocket prediction using AlphaFold 2☆24Nov 27, 2022Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆56Oct 31, 2025Updated 4 months ago
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- Library for prediction of cryptic binding sites☆25Aug 6, 2025Updated 6 months ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- A pocket volume analyzer for use in protein modeling.☆59Oct 2, 2022Updated 3 years ago
- ☆31Jan 26, 2026Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- Accelerated sampling framework with autoencoder-based method☆23Sep 7, 2019Updated 6 years ago
- Python Tools for NAMD☆24May 7, 2025Updated 9 months ago
- a VMD plugin for binding affinity prediction using end-point free energy methods☆28Apr 23, 2016Updated 9 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆28Nov 2, 2025Updated 4 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- A Rust implementation of the LightDock macromolecular docking software☆30Apr 19, 2024Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆29Oct 22, 2025Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆29Dec 14, 2022Updated 3 years ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Sep 24, 2023Updated 2 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- Python library for adaptive QM/MM methods☆28Feb 10, 2020Updated 6 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆34Jun 28, 2025Updated 8 months ago
- Introduction to Python3☆11Oct 26, 2020Updated 5 years ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆14Feb 12, 2026Updated 2 weeks ago
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆92Oct 30, 2025Updated 4 months ago
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago