A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
☆83Jul 26, 2020Updated 5 years ago
Alternatives and similar repositories for smilite
Users that are interested in smilite are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scripts used for virtual screening of small molecule inhibitors from ZINC database using Autodock Vina☆16Aug 25, 2014Updated 11 years ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago
- RF-Score-VS binary☆31Nov 18, 2018Updated 7 years ago
- ☆14Jun 4, 2021Updated 4 years ago
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Apr 20, 2020Updated 5 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20May 22, 2019Updated 6 years ago
- AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.☆21Apr 5, 2024Updated last year
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆47Jun 1, 2020Updated 5 years ago
- BigSMILES☆10Jun 16, 2024Updated last year
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 6 years ago
- MM/PBSA binding free energy calculation☆22May 31, 2024Updated last year
- Simplified and standard interface to a number of cheminformatics toolkits☆88Nov 4, 2023Updated 2 years ago
- 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.
- Databases and Interoperability in Quantum Chemistry☆13Feb 15, 2018Updated 8 years ago
- Official repository for multitask deep learning models.☆19Dec 8, 2020Updated 5 years ago
- ☆39Feb 5, 2024Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- A Proforma 2.1 Python package for amino acid sequence analysis & manipulation.☆15Updated this week
- ☆54Jan 17, 2026Updated 2 months ago
- faster docking☆21Apr 7, 2021Updated 4 years ago
- Processing and analysis of proteomics data☆17Updated this week
- Python wrapper for the PubChem PUG REST API.☆496Sep 8, 2025Updated 6 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 5 months ago
- ☆37May 31, 2021Updated 4 years ago
- Data files for the molecular modelling course☆13Jan 26, 2024Updated 2 years ago
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆12Apr 29, 2020Updated 5 years ago
- Using Gomacs from IPython notebook☆20Apr 8, 2014Updated 11 years ago
- Software for detecting non-covalent interactions formed within complexes of nucleic acids with ligands.☆30Jun 3, 2022Updated 3 years ago
- 2018 RDKit UGM☆14Sep 28, 2018Updated 7 years ago
- 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.
- FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks☆12Jun 4, 2025Updated 9 months ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- OpenBabel wrapper package for R☆10Mar 12, 2026Updated 2 weeks ago
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 6 years ago
- Curated structures submitted to the RNA-Puzzles experiment. Download as a zip file https://github.com/mmagnus/RNA-Puzzles-submission/arch…☆10Apr 6, 2023Updated 2 years ago
- ☆56Dec 15, 2025Updated 3 months ago
- calculating RMSD between 2 conformers with different atom names☆14Jan 13, 2021Updated 5 years ago