Smash molecule and obtain significant fragments
☆20Jun 17, 2021Updated 4 years ago
Alternatives and similar repositories for pySmash
Users that are interested in pySmash are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An integrated negative design python library for desirable HTS/VS database design☆45Feb 9, 2023Updated 3 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 10 years ago
- A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation.☆26Feb 8, 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
- Integrative modeling of PROTAC-mediated ternary complex☆30May 4, 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.
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- ☆13Apr 14, 2022Updated 4 years ago
- ChemBERTa-3 Repo☆57Jan 9, 2026Updated 4 months ago
- LipidFinder: A computational workflow for discovery of new lipid molecular species☆21Feb 14, 2021Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- Python code and jupyter notebooks to accompany the manuscript "Deep learning models for lipid-nanoparticle-based drug delivery"☆14Jul 28, 2020Updated 5 years ago
- 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.
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 6 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- The code for SCAGE.☆20Nov 30, 2025Updated 5 months ago
- UROP Project @ Coley Group☆27Jan 22, 2023Updated 3 years ago
- A purely functional cheminformatics toolkit written in Scala☆16Jun 7, 2013Updated 12 years ago
- ☆22Jan 5, 2025Updated last year
- 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.
- Collection of tools for running MD, QM, and QM/MM calculations☆20Sep 27, 2025Updated 7 months ago
- ☆29Apr 11, 2024Updated 2 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 5 months ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- Generates consistent PSSM and/or PDB files for protein-protein complexes☆20Jun 26, 2022Updated 3 years ago
- ☆13Nov 29, 2024Updated last year
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated last year
- Metal Activity Heuristic of Metalloprotein and Enzymatic Sites (MAHOMES) - Predicts if a protein bound metal ion is enzymatic or non-enzy…☆11Apr 19, 2022Updated 4 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.
- A web app to convert a PyMOL PSE file or PDB file to a easy to implement NGL.js view that can be implemented easily on any site☆12Nov 12, 2021Updated 4 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- ☆26Jan 17, 2024Updated 2 years ago
- ☆21Mar 27, 2021Updated 5 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago