Model Evaluation Toolkit
☆27Apr 17, 2019Updated 6 years ago
Alternatives and similar repositories for metk
Users that are interested in metk are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆25Oct 30, 2020Updated 5 years ago
- Compare molecular structures after energy minimization in various force fields.☆10Aug 22, 2020Updated 5 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Utilities for working with the RDKit☆20Sep 5, 2016Updated 9 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Sep 24, 2023Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 2 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Mar 10, 2026Updated 2 weeks ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- Reinforcement learning environments for drug discovery☆18Aug 23, 2024Updated last year
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Kinase-focused fragment library☆68Jan 28, 2026Updated last month
- pains filter using rdktit☆10Mar 17, 2015Updated 11 years ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆24Mar 19, 2018Updated 8 years ago
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 2 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- ☆14Jan 30, 2025Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆200Jul 6, 2023Updated 2 years ago
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 3 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Jan 8, 2023Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago