python API for rowan
☆20May 29, 2026Updated last week
Alternatives and similar repositories for rowan-python
Users that are interested in rowan-python are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Oct 16, 2022Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆45Oct 2, 2025Updated 8 months 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.
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- ☆17Jul 30, 2024Updated last year
- ☆13Oct 10, 2024Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Nov 24, 2025Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 8 months ago
- Chroma Protein Diffusion Model☆12Nov 16, 2023Updated 2 years ago
- volume calculation and segmentation☆39May 20, 2024Updated 2 years ago
- Discriminator for Model Docking☆11Dec 20, 2024Updated last year
- 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.
- PaDEL ws descriptors engine☆14Jul 3, 2018Updated 7 years ago
- Free Parametrization for Small Molecules☆65May 25, 2026Updated 2 weeks ago
- The R programmatic interface to Synapse services☆27Oct 4, 2018Updated 7 years ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆50Apr 14, 2026Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 5 months ago
- a python library for cheminformatics and machine learning☆17Apr 27, 2026Updated last month
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 9 months ago
- Machine Learning tools for Coarse Graining☆31Jun 2, 2026Updated last week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 11 months ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- PKSmart: Predicting PK properties using Chemical Structures☆21Sep 26, 2025Updated 8 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 3 months ago
- Bayes-Adaptive Monte-Carlo Planning algorithm☆19Mar 5, 2013Updated 13 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆172May 22, 2026Updated 2 weeks ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Cloud-based Drug Binding Structure Prediction☆48Feb 9, 2026Updated 4 months ago
- ☆29Feb 27, 2026Updated 3 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated 9 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆32Apr 28, 2026Updated last month