☆17Dec 25, 2025Updated 9 months ago
Alternatives and similar repositories for AutoOptimizer
Users that are interested in AutoOptimizer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆25Aug 18, 2025Updated last year
- ML-based ligand generator☆23May 8, 2026Updated 5 months ago
- ANNalog package☆27Aug 27, 2026Updated last month
- ☆19Mar 31, 2026Updated 6 months ago
- NMT based SMILES to IUPAC Translator☆20Jul 16, 2025Updated last year
- 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.
- ☆18Jul 30, 2024Updated 2 years ago
- ☆40Feb 20, 2026Updated 7 months ago
- ☆27May 16, 2026Updated 4 months ago
- ☆12Jul 5, 2024Updated 2 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
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆31Feb 20, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Code for GP-MoLFormer + pair-tuning☆19Sep 18, 2025Updated last year
- Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."☆60Jun 23, 2026Updated 3 months 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.
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 3 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Open-source docking pipeline leveraging pairwise statistics☆16Jul 26, 2024Updated 2 years ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated last month
- ☆21Dec 5, 2024Updated last year
- ☆27May 15, 2019Updated 7 years ago
- ☆28Jun 29, 2025Updated last year
- ☆35Sep 30, 2026Updated last week
- ☆51Oct 8, 2020Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆47Sep 24, 2025Updated last year
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 6 years ago
- ☆31Jun 30, 2026Updated 3 months ago
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆16Mar 22, 2026Updated 6 months ago
- ☆20Aug 31, 2026Updated last month
- CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions (KDD'25 research track accepted)☆17Aug 6, 2025Updated last year
- ☆14May 15, 2024Updated 2 years ago
- ☆15Apr 30, 2025Updated last year
- ☆90Jan 11, 2025Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆58Jan 15, 2026Updated 8 months ago
- Interactive data analysis and visualisation with chemical intelligence☆166Sep 22, 2026Updated 2 weeks ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- pepADMET: a novel computational platform for systematic ADMET evaluation of peptides☆27Oct 21, 2025Updated 11 months ago
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 10 months ago
- This repo contains the results data for Round 1 of Adaptyv Bio’s EGFR Protein Design Competition.☆37Dec 12, 2024Updated last year
- ☆18Feb 13, 2023Updated 3 years ago