☆11Jun 13, 2023Updated 3 years ago
Alternatives and similar repositories for reinvent-scoring
Users that are interested in reinvent-scoring are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆28Oct 31, 2022Updated 4 years ago
- ☆16Dec 24, 2016Updated 9 years ago
- ☆29Mar 16, 2023Updated 3 years ago
- Parse a SDF file and convert it to an array of objects☆11May 25, 2026Updated 5 months ago
- ☆180Apr 22, 2022Updated 4 years 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.
- ☆12Nov 26, 2024Updated last year
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆11Jun 27, 2019Updated 7 years ago
- Evaluation of Reinforcement Learning in Transformer-based Molecular Design☆11Mar 11, 2024Updated 2 years ago
- Predicting PROTAC protein degradation activity via machine learning.☆17Sep 17, 2025Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- ☆16Mar 27, 2026Updated 7 months ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated 2 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 8 months ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 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.
- ☆13Oct 6, 2024Updated 2 years ago
- ☆14Nov 11, 2024Updated last year
- ☆379May 24, 2025Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- ☆14May 9, 2024Updated 2 years ago
- Automatically exported from code.google.com/p/acpype☆12May 11, 2015Updated 11 years ago
- Data files for the molecular modelling course☆14Jan 26, 2024Updated 2 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 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.
- Scripts for protonating proteins and ligands☆19Sep 21, 2026Updated last month
- Pairwise interaction segment activity coefficients, reference implementation in Python☆20Apr 27, 2024Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated 2 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆16Oct 4, 2026Updated last month
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 8 months ago
- Target prediction multitask neural network, with examples running it in Python, C++, Julia and JS☆22Jun 24, 2026Updated 4 months ago
- ☆14Mar 7, 2024Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Apr 16, 2026Updated 6 months ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆17Sep 24, 2023Updated 3 years ago
- 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.
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20May 22, 2019Updated 7 years ago
- An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.☆20Jun 12, 2025Updated last year
- mordred web interface☆17Dec 9, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆95Sep 4, 2025Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆49Sep 27, 2025Updated last year
- A graph-based workflow manager for computational chemistry pipelines☆88Feb 18, 2026Updated 8 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
Are these results useful?