Compare molecular structures after energy minimization in various force fields.
☆10Aug 22, 2020Updated 6 years ago
Alternatives and similar repositories for off-ffcompare
Users that are interested in off-ffcompare are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Model Evaluation Toolkit☆28Apr 17, 2019Updated 7 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆16Apr 10, 2019Updated 7 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆19Aug 24, 2025Updated last year
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- A heterogeneous OpenCL implementation of QuickVina2☆19Jan 7, 2023Updated 3 years ago
- Next.Pisces for WordPress☆11Mar 31, 2017Updated 9 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- Generates consistent PSSM and/or PDB files for protein-protein complexes☆20Jun 26, 2022Updated 4 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.
- A Python package to generate free energy landscape (FEL) of molecular dynamics (MD) trajectory obtained from GROMACS. It also extracts th…☆15Apr 4, 2025Updated last year
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆19Dec 26, 2022Updated 3 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Jan 13, 2025Updated last year
- Scripts to do docking, single virtual screening, and etc.☆22Dec 19, 2023Updated 2 years ago
- Connection with Excel-VBA to SQL database (mysql MariaDB). Or any database with the appropriate ODBC driver☆12Oct 11, 2018Updated 7 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 8 years ago
- Solvation Structure and Thermodynamic Mapping☆42Dec 17, 2025Updated 9 months ago
- ☆25Oct 30, 2020Updated 5 years ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 6 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.
- ErtlFunctionalGroupsFinder for CDK☆20Dec 18, 2023Updated 2 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆30May 15, 2026Updated 4 months ago
- Drug Design Data Resource is a suite of software to enable filtering, docking, and scoring of new sequences from wwpdb.☆25Dec 26, 2022Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- ☆12Oct 7, 2020Updated 5 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆42Mar 30, 2021Updated 5 years ago
- Excel VBA - Sales Transaction - Book Keeping☆17Oct 24, 2018Updated 7 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- The SimSite3D Software tools are designed to quickly search a database of three dimensional structures, in Protein Data Bank format, with…☆11Oct 18, 2018Updated 7 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 11 months ago
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- A tool for the perception of chemical bonds via machine learning☆10Nov 15, 2025Updated 10 months ago
- 3D pharmacophore signatures and fingerprints☆118May 8, 2025Updated last year
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆99Mar 2, 2023Updated 3 years ago