Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.
☆17Apr 9, 2024Updated last year
Alternatives and similar repositories for Argenomic
Users that are interested in Argenomic are comparing it to the libraries listed below
Sorting:
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- ☆16Oct 28, 2019Updated 6 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 3 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- ☆11Jan 21, 2019Updated 7 years ago
- ☆10Nov 17, 2020Updated 5 years ago
- Another Molecular String Representation☆10Feb 14, 2026Updated 2 weeks ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 8 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆13May 30, 2021Updated 4 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 6 years 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
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆27Jul 22, 2021Updated 4 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- Atomic Charge Calculator III (ACC III) is an application for fast calculation of partial atomic charges.☆16Updated this week
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- Physico-chemical and biological property prediction for small molecules☆13May 3, 2022Updated 3 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year