drugdesign.org source of truth
☆28Feb 18, 2024Updated 2 years ago
Alternatives and similar repositories for course
Users that are interested in course are comparing it to the libraries listed below
Sorting:
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- Machine learning accelerated docking screens☆69Jan 20, 2025Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- 2018 RDKit UGM☆14Sep 28, 2018Updated 7 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 5 months ago
- ☆16Oct 28, 2019Updated 6 years ago
- Repository for the SCS Spring School on Digital Chemistry☆21Apr 24, 2023Updated 2 years ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆47Jun 1, 2020Updated 5 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆20Aug 13, 2024Updated last year
- Simple package for fast molecular similarity searches☆164Feb 26, 2026Updated last week
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 5 months ago
- Some practical theoretic background needed for running MD simulations☆21Aug 1, 2025Updated 7 months ago
- molfeat - the hub for all your molecular featurizers☆222May 27, 2025Updated 9 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- A computational drug discovery project, in which bioinformatic and machine learning tools are used to identify possible molecular targets…☆23Feb 12, 2021Updated 5 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Dec 22, 2025Updated 2 months ago
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆28Aug 10, 2025Updated 6 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- Python for chemoinformatics☆112Feb 10, 2021Updated 5 years ago
- A tutorials suite for BioSimSpace.☆35Oct 22, 2025Updated 4 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated last month
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 3 months ago
- Extended Connectivity Interaction Features☆31Sep 23, 2021Updated 4 years ago
- Bayesian MPNNs for Molecular Property Prediction☆30Dec 30, 2020Updated 5 years ago
- Web Platform made with Python and NextJS for automating GROMACS simulations☆36Mar 2, 2026Updated last week
- An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The pro…☆30Apr 10, 2017Updated 8 years ago
- ☆32Dec 19, 2018Updated 7 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆35Dec 10, 2025Updated 2 months ago
- ☆36May 31, 2021Updated 4 years ago
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated 10 months ago
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆86Sep 19, 2025Updated 5 months 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
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago