Surrogate-based black-box optimization method for molecular properties
☆13Oct 22, 2022Updated 3 years ago
Alternatives and similar repositories for BBOMol
Users that are interested in BBOMol are comparing it to the libraries listed below
Sorting:
- Evolutionary algorithm for the optimization of molecular properties.☆60Feb 24, 2026Updated last week
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- ☆14Mar 7, 2024Updated 2 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 3 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- ☆12Oct 21, 2018Updated 7 years ago
- BioMetAll is a command line application to allow the identification of metal-binding sites in proteins from backbone preorganization.☆12May 10, 2024Updated last year
- PIDGINv4☆13Mar 15, 2022Updated 3 years ago
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 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
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Nov 8, 2022Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 6 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Utilities for interacting with PubChem☆18Feb 11, 2015Updated 11 years ago
- Statistical Analysis of Docking Results and Scoring functions☆21Feb 22, 2026Updated 2 weeks ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Computational chemistry with free and open source software☆17Feb 2, 2022Updated 4 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- ☆20Nov 12, 2024Updated last year
- ☆22Jan 25, 2023Updated 3 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 5 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- ☆25Dec 6, 2025Updated 3 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 5 years ago
- Jupyter Noteboks for lecture and assignments for CHEM 1000: Mathematics for Chemistry at University of Pittsburgh☆28Jan 12, 2026Updated last month
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 2 years ago