2018 RDKit UGM
☆14Sep 28, 2018Updated 7 years ago
Alternatives and similar repositories for UGM_2018
Users that are interested in UGM_2018 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 collection of scripts for retrieving, storing, and querying SureChEMBL data.☆42Jul 11, 2024Updated 2 years ago
- Materials from the 2016 RDKit UGM☆41Jan 9, 2017Updated 9 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆21Mar 14, 2023Updated 3 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.
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆25Oct 2, 2024Updated last year
- IUPAC SMILES+ Specification☆42Dec 12, 2023Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- ☆32Apr 18, 2025Updated last year
- ☆16Oct 28, 2019Updated 6 years ago
- Container-based installation of pymol, with interaction through the browser via Jupyter notebook☆20May 22, 2019Updated 7 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆22Sep 8, 2020Updated 5 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 7 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.
- ☆55Dec 12, 2025Updated 7 months ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆86Apr 5, 2026Updated 4 months ago
- Data files for the molecular modelling course☆13Jan 26, 2024Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 8 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆64May 2, 2025Updated last year
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆41Oct 13, 2025Updated 9 months ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 7 years ago
- CircRNA testing and ploting R package☆10Nov 23, 2020Updated 5 years ago
- docking visualization with py3dmol and streamlit☆25Mar 15, 2021Updated 5 years 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.
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆55Mar 29, 2022Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Oct 22, 2021Updated 4 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 6 months ago
- ☆12Sep 9, 2020Updated 5 years ago
- Catalog of Open Source Molecular Modeling Projects☆120Apr 8, 2026Updated 4 months ago
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆98Feb 16, 2023Updated 3 years ago
- SMILES Toolkit☆24Jul 9, 2025Updated last year
- ☆57May 20, 2025Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Python utilities for handling Rosetta output and PDB files☆16Sep 26, 2011Updated 14 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- Groovy Cheminformatics with the Chemistry Development Kit☆47Dec 8, 2025Updated 8 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- PiViewer: an open-source tool for automated detection and display of pi-pi interactions☆14Jun 6, 2018Updated 8 years ago
- Repository for Chemical Perception Sampling Tools☆24Aug 13, 2024Updated last year
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15May 24, 2018Updated 8 years ago