Automatically exported from code.google.com/p/acpype
☆12May 11, 2015Updated 11 years ago
Alternatives and similar repositories for acpype
Users that are interested in acpype are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Parse a SDF file and convert it to an array of objects☆12May 25, 2026Updated 3 weeks ago
- ☆32Apr 18, 2025Updated last year
- Data files for the molecular modelling course☆13Jan 26, 2024Updated 2 years ago
- ☆41Nov 2, 2024Updated last year
- Features Based Conformational Clustering of MD trajectories. See details at:☆10Nov 20, 2025Updated 6 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20May 22, 2019Updated 7 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 4 months ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 4 months ago
- MMGX: Multiple Molecular Graph eXplainable Discovery☆22Apr 28, 2026Updated last month
- Machine learning desktop application for molecular property prediction and analysis☆22Aug 30, 2025Updated 9 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Python for chemoinformatics☆235Jun 26, 2021Updated 4 years ago
- Mark Kness' ColorPy, now on GitHub.☆29Feb 16, 2023Updated 3 years ago
- MM-PBSA method for GROMACS. For full description, please visit homepage:☆69Jun 1, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A package for molecular dynamics analysis and parallel tempering in GROMACS☆11May 25, 2021Updated 5 years ago
- ☆18Nov 20, 2025Updated 6 months ago
- Python API for Ansys Lumerical☆37Updated this week
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Apr 2, 2020Updated 6 years ago
- Materials from the 2016 RDKit UGM☆41Jan 9, 2017Updated 9 years ago
- ☆10Nov 5, 2019Updated 6 years ago
- A graph-based workflow manager for computational chemistry pipelines☆78Feb 18, 2026Updated 3 months ago
- Colorblind-friendly, perceptually uniform palettes for chimerax☆14Sep 26, 2020Updated 5 years ago
- A versatile method for systematic identification of differential RNA splicing across platforms☆16Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆12Jan 25, 2026Updated 4 months ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated 2 months ago
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆73Aug 23, 2022Updated 3 years ago
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- This is a non-official source archive for the OpenFilters project. Find the original here: https://www.polymtl.ca/larfis/en/links☆15Jul 27, 2020Updated 5 years ago
- Script to check required packages for Schrödinger suite on Linux machine☆13Updated this week
- ☆15Aug 13, 2023Updated 2 years ago
- POOL (Peptide Optimization with Optimal Learning): code for "Discovering de novo peptide substrates for enzymes using machine learning"☆10Oct 18, 2018Updated 7 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 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.
- ☆10Sep 25, 2019Updated 6 years ago
- Hands-on workshop on NGS data analysis @ NARO☆11Oct 24, 2023Updated 2 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- ☆12Aug 11, 2025Updated 10 months ago
- Write reproducible code for getting and processing ChEMBL☆91Sep 14, 2025Updated 9 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 4 months ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 2 months ago