Compare molecular structures after energy minimization in various force fields.
☆10Aug 22, 2020Updated 5 years ago
Alternatives and similar repositories for off-ffcompare
Users that are interested in off-ffcompare are comparing it to the libraries listed below
Sorting:
- Model Evaluation Toolkit☆27Apr 17, 2019Updated 6 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- 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
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 7 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- ☆19Oct 27, 2023Updated 2 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 5 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 3 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- Solvation Structure and Thermodynamic Mapping☆42Dec 17, 2025Updated 2 months ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Dec 18, 2023Updated 2 years ago
- Generates consistent PSSM and/or PDB files for protein-protein complexes☆20Jun 26, 2022Updated 3 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Mar 30, 2021Updated 4 years ago
- Scripts to do docking, single virtual screening, and etc.☆21Dec 19, 2023Updated 2 years ago
- ☆21Mar 14, 2023Updated 2 years ago
- Single cell network synthesis toolkit☆23Feb 15, 2021Updated 5 years ago
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆97Mar 2, 2023Updated 2 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆27Nov 1, 2025Updated 3 months ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 years 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
- ☆25Oct 30, 2020Updated 5 years ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- Chemical Similarity Enrichment analysis of metabolomics datasets☆30Jul 19, 2024Updated last year
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 9 months 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
- ☆30May 15, 2025Updated 9 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- Benchmark set for relative free energy calculations.☆119May 22, 2024Updated last year
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago