Surrogate-based black-box optimization method for molecular properties
☆14Oct 22, 2022Updated 4 years ago
Alternatives and similar repositories for BBOMol
Users that are interested in BBOMol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Evolutionary algorithm for the optimization of molecular properties.☆62Feb 24, 2026Updated 8 months ago
- ☆13Oct 21, 2018Updated 8 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- Identifying silly molecules☆17May 12, 2022Updated 4 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Computes apparent pKa values from QM dat☆10May 13, 2017Updated 9 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 4 years ago
- Paper: Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning☆10Jun 26, 2020Updated 6 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated last year
- A collection of molecular modelling tools for UCSF Chimera☆18Mar 26, 2019Updated 7 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 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
- ☆13Sep 8, 2021Updated 5 years ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Nov 17, 2023Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.☆12Sep 6, 2026Updated 2 months 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
- ☆42Nov 10, 2020Updated 5 years ago
- Python implementation for Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces.☆13Nov 30, 2021Updated 4 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆27Jul 9, 2020Updated 6 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Bayesian Optimization with Pretrained Protein Sequence Models☆56Jul 27, 2024Updated 2 years ago
- fast functionalisation of molecules☆40Nov 8, 2021Updated 4 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules st…☆10Aug 31, 2021Updated 5 years ago
- ☆23Jan 25, 2023Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 9 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Mar 25, 2022Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Random name generator in Python☆18Dec 4, 2023Updated 2 years ago
- Python Modeling Interface☆14Updated this week
- ☆26Dec 6, 2025Updated 11 months ago
- ☆13Nov 29, 2024Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 5 years ago
- Layered Chemical Identifier☆14Jun 12, 2026Updated 4 months ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆16Oct 31, 2014Updated 12 years ago