☆50Oct 8, 2020Updated 5 years ago
Alternatives and similar repositories for medchem_moves
Users that are interested in medchem_moves are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated 2 weeks ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- ☆15Dec 29, 2022Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆93Sep 2, 2025Updated 9 months ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆41Jul 6, 2021Updated 4 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Jun 22, 2023Updated 2 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Kinase-focused fragment library☆69Jun 3, 2026Updated 2 weeks ago
- Molecule Optimization via Fragment-based Generative Models☆45Apr 4, 2023Updated 3 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- ☆57May 20, 2025Updated last year
- ☆13Oct 6, 2024Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆100Oct 30, 2025Updated 7 months ago
- ☆42Nov 10, 2020Updated 5 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆42Jul 8, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆224Mar 4, 2026Updated 3 months ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 6 months ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Mordred port in cpp☆55Feb 27, 2025Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆105Feb 15, 2024Updated 2 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.☆65Dec 17, 2025Updated 6 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 4 months ago
- ☆26Mar 11, 2022Updated 4 years ago
- ☆20Nov 10, 2021Updated 4 years ago
- ☆54Jan 17, 2026Updated 5 months ago