☆15Dec 25, 2025Updated 6 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:
- ☆24Aug 18, 2025Updated 11 months ago
- ML-based ligand generator☆23May 8, 2026Updated 2 months ago
- ANNalog package☆20Jul 12, 2026Updated last week
- ☆14Mar 31, 2026Updated 3 months ago
- ☆17Jul 30, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆40Feb 20, 2026Updated 5 months ago
- NMT based SMILES to IUPAC Translator☆18Jul 16, 2025Updated last year
- ☆26May 16, 2026Updated 2 months ago
- ☆13Jul 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
- Code for GP-MoLFormer + pair-tuning☆17Sep 18, 2025Updated 10 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."☆51Jun 23, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Jan 11, 2026Updated 6 months ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- ☆24Jun 30, 2026Updated 2 weeks ago
- ☆20Dec 5, 2024Updated last year
- ☆32Updated this week
- ☆27May 15, 2019Updated 7 years ago
- ☆27Jun 29, 2025Updated last year
- 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.
- ☆43Sep 24, 2025Updated 9 months ago
- ☆50Oct 8, 2020Updated 5 years ago
- 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 5 years ago
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆15Mar 22, 2026Updated 3 months ago
- CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions (KDD'25 research track accepted)☆17Aug 6, 2025Updated 11 months ago
- ☆18Mar 14, 2026Updated 4 months ago
- ☆14May 15, 2024Updated 2 years ago
- ☆88Jan 11, 2025Updated last year
- ☆15Apr 30, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆56Jan 15, 2026Updated 6 months ago
- Interactive data analysis and visualisation with chemical intelligence☆164Jul 8, 2026Updated last week
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆18Mar 14, 2025Updated last year
- pepADMET: a novel computational platform for systematic ADMET evaluation of peptides☆25Oct 21, 2025Updated 9 months 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
- This repo contains the results data for Round 1 of Adaptyv Bio’s EGFR Protein Design Competition.☆37Dec 12, 2024Updated last year
- [ICML 25'] Compositional Flows for 3D Molecule and Synthesis Pathway Co-design☆19Dec 1, 2025Updated 7 months ago