☆21Mar 14, 2023Updated 3 years ago
Alternatives and similar repositories for torsional-strain
Users that are interested in torsional-strain are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆41Mar 13, 2023Updated 3 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- ☆13Apr 11, 2019Updated 7 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 6 months ago
- ☆13Nov 26, 2024Updated last year
- 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.
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 6 months ago
- ☆14Oct 16, 2022Updated 3 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆50Oct 21, 2022Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Nov 11, 2024Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- FragIt main repository☆27Mar 6, 2026Updated last month
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- 2018 RDKit UGM☆14Sep 28, 2018Updated 7 years ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 2 months ago
- Updated version of Silicos-it's shape-based alignment tool☆47Sep 27, 2025Updated 6 months ago
- ☆57Mar 14, 2024Updated 2 years ago
- Script to check required packages for Schrödinger suite on Linux machine☆13Mar 23, 2026Updated 3 weeks ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years ago
- Python package for working with nucleic acid structural designs.☆16Apr 24, 2018Updated 7 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 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.
- ☆13Jun 9, 2021Updated 4 years ago
- ☆101Feb 24, 2025Updated last year
- Atoms In Molecules Neural Network Potential☆107Nov 21, 2019Updated 6 years ago
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- Alchemical mutation scoring map☆10May 19, 2024Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Fragment molecules for quantum mechanics torsion scans☆47Apr 6, 2026Updated last week
- The Chemical Data Processing Toolkit☆116Updated this week
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Jun 3, 2025Updated 10 months ago
- Diffusion-based molecule conformer generation☆47Apr 22, 2024Updated last year
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 5 years ago
- Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting☆18Jan 20, 2020Updated 6 years ago