Library for prediction of cryptic binding sites
☆25Aug 6, 2025Updated 7 months ago
Alternatives and similar repositories for cryptosite
Users that are interested in cryptosite are comparing it to the libraries listed below
Sorting:
- ☆10Jun 24, 2023Updated 2 years ago
- ☆91Feb 14, 2024Updated 2 years ago
- ☆19Jan 24, 2023Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 7 years ago
- This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview☆12Dec 3, 2024Updated last year
- Predict allosteric pockets on proteins☆15Mar 28, 2022Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Sep 24, 2023Updated 2 years ago
- Tutorials and additional documentation for the WESTPA suite☆16Oct 20, 2025Updated 5 months ago
- Deep Learning tools For Biology☆10Apr 18, 2022Updated 3 years ago
- ☆10Nov 23, 2018Updated 7 years ago
- some tools for working with protein (PDB) files in tensorflow☆11Jul 9, 2019Updated 6 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 4 months ago
- 3D molecular fingerprints☆141Feb 4, 2025Updated last year
- ☆15Jun 7, 2022Updated 3 years ago
- Gem to allow easy access to data from the WIPO PATENTSCOPE Web Service☆19Jan 11, 2021Updated 5 years ago
- Datasets for P2Rank project. https://github.com/rdk/p2rank☆26Nov 8, 2024Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated last year
- Deep Coarse-grained Potentials via Relative Entropy Minimization☆18Feb 22, 2023Updated 3 years ago
- ☆37Mar 21, 2021Updated 5 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- A pipeline to do virtual screening☆10Oct 4, 2023Updated 2 years ago
- Python client for the Open Targets REST API at targetvalidation.org☆26Aug 22, 2025Updated 6 months ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 4 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Jan 2, 2018Updated 8 years ago
- Differentiable Euler Characteristic Transform☆17Jun 18, 2024Updated last year
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆77Jan 15, 2026Updated 2 months ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- the simple alchemistry test set☆10Nov 20, 2025Updated 4 months ago
- A Python library for structural cheminformatics☆104Nov 18, 2025Updated 4 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago