jairesdesousa / guidemolView external linksLinks
GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
☆14Jan 25, 2024Updated 2 years ago
Alternatives and similar repositories for guidemol
Users that are interested in guidemol are comparing it to the libraries listed below
Sorting:
- ☆14Jul 5, 2022Updated 3 years ago
- ☆16Jan 5, 2021Updated 5 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 2 months ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- ☆28Jan 11, 2026Updated last month
- Compilation of chemoinformatics and machine learning techniques☆62Jul 20, 2025Updated 6 months ago
- App for serotonergic targets☆12Jan 8, 2026Updated last month
- ☆21Dec 11, 2024Updated last year
- ☆13Dec 5, 2024Updated last year
- ☆13Jun 23, 2025Updated 7 months ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆86Oct 23, 2025Updated 3 months ago
- ☆27Jul 2, 2025Updated 7 months ago
- PKSmart: Predicting PK properties using Chemical Structures☆18Sep 26, 2025Updated 4 months ago
- Junction-tree variational auto-encoder for Python 3 (https://arxiv.org/abs/1802.04364)☆10Apr 7, 2021Updated 4 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Dec 30, 2025Updated last month
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆11Feb 1, 2025Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 8 months ago
- ☆62Sep 18, 2025Updated 4 months ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Jun 3, 2024Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆12Oct 9, 2024Updated last year
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆17Jun 25, 2024Updated last year
- Tools for molecular Docking☆27Jul 24, 2025Updated 6 months ago
- ☆15Sep 5, 2025Updated 5 months ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Oct 21, 2024Updated last year
- ☆32Mar 19, 2023Updated 2 years ago
- MDverse web scrapper 🔎🔧📄☆15Feb 8, 2026Updated last week
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆17Sep 29, 2023Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Feb 1, 2023Updated 3 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Nov 8, 2022Updated 3 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- CPSign - an open source modeling software made for QSAR, written in Java☆15Aug 17, 2024Updated last year
- ☆35Mar 8, 2024Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆75Oct 15, 2025Updated 4 months ago
- ☆14Jul 6, 2023Updated 2 years ago
- ☆22Aug 25, 2023Updated 2 years ago