Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows
☆17Sep 27, 2018Updated 7 years ago
Alternatives and similar repositories for 3D-e-Chem-VM
Users that are interested in 3D-e-Chem-VM are comparing it to the libraries listed below
Sorting:
- Target prediction☆13May 8, 2020Updated 5 years ago
- ☆18Dec 2, 2024Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Dec 16, 2021Updated 4 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Feb 20, 2026Updated last week
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- ☆14Mar 7, 2024Updated last year
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- ☆13Nov 29, 2024Updated last year
- Project for integration of OPS and the Knime workflow engine☆14Aug 12, 2015Updated 10 years ago
- LipidCreator is a powerful stand alone kick-off tool for targeted lipidomics and a plugin for Skyline. It provides convenient tools to ge…☆11Updated this week
- ☆11Apr 22, 2024Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Groovy Cheminformatics with the Chemistry Development Kit☆45Dec 8, 2025Updated 2 months ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Python Modeling Interface☆14Dec 18, 2025Updated 2 months ago
- ☆49Oct 8, 2020Updated 5 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- D3 Visualizations and Spotify playlist filtering tool. This is old and not maintained.☆10Jun 21, 2022Updated 3 years ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- ☆11Jan 23, 2019Updated 7 years ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 6 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- Set of useful HADDOCK utility scripts☆57Sep 19, 2025Updated 5 months ago
- Collection of scripts / notebooks to reliably select datasets☆30Jan 28, 2024Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago