☆32Jan 27, 2024Updated 2 years ago
Alternatives and similar repositories for VFTools
Users that are interested in VFTools are comparing it to the libraries listed below
Sorting:
- VirtualFlow for Ligand Preparation☆61Aug 31, 2025Updated 5 months ago
- VirtualFlow for Virtual Screening☆185Aug 31, 2025Updated 5 months ago
- ☆20Jan 31, 2021Updated 5 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆21Jun 2, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Feb 11, 2026Updated 2 weeks ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- ☆28Updated this week
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- The code for the QuickVina homepage.☆36Nov 7, 2022Updated 3 years ago
- EvolveX, a de novo antibody computational design pipeline.☆22Sep 18, 2025Updated 5 months ago
- Peptide Virtual Screening Pipeline☆12Jul 3, 2019Updated 6 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- ☆82Dec 4, 2021Updated 4 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS☆32Aug 15, 2023Updated 2 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- ☆16Aug 14, 2019Updated 6 years ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆19May 26, 2025Updated 9 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- Accurately speed up AutoDock Vina☆161Nov 7, 2023Updated 2 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Jul 18, 2025Updated 7 months ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 3 months ago
- ☆37Feb 5, 2024Updated 2 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- MD pharmacophores and virtual screening☆34Dec 15, 2023Updated 2 years ago
- This jupyter notebook let's you convert sdf to pdb or SMILES to pdbqt file formats for a batch of compounds to perform cheminformatics an…☆12Nov 22, 2023Updated 2 years ago
- Calculation of interatomic interactions in molecular structures☆85Jan 28, 2026Updated last month