Simple, lightweight package for genetic algorithms on molecules
☆68Nov 3, 2024Updated last year
Alternatives and similar repositories for mol_ga
Users that are interested in mol_ga are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- ☆19Sep 14, 2022Updated 3 years ago
- ☆17Jul 7, 2024Updated 2 years ago
- ☆234May 23, 2024Updated 2 years ago
- ☆40Feb 20, 2026Updated 5 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- Genetic-guided GFlowNets for Sample Efficient Molecular Optimization (NeurIPS 2024)☆20Nov 14, 2025Updated 8 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ☆12Jun 14, 2022Updated 4 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆51Mar 11, 2024Updated 2 years ago
- ☆15Sep 27, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 3 months ago
- A single model for all your molecular design tasks☆185Sep 17, 2025Updated 10 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆121Jun 12, 2026Updated last month
- Make valid molecular graphs!☆23Mar 8, 2024Updated 2 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆56Jun 7, 2026Updated last month
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 9 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- PharmacoForge: Generates pharmacophores conditioned on a protein pocket using a diffusion model☆16Jan 6, 2026Updated 6 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Nov 9, 2022Updated 3 years ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated 2 years ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 3 months ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- ☆40Jun 24, 2024Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆27Jun 9, 2024Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 8 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆16Jan 2, 2024Updated 2 years ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆19Jun 17, 2025Updated last year
- ☆27May 15, 2019Updated 7 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Oct 21, 2024Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago