greglandrum / aisem23Links
Repository for the SCS Spring School on Digital Chemistry
☆20Updated 2 years ago
Alternatives and similar repositories for aisem23
Users that are interested in aisem23 are comparing it to the libraries listed below
Sorting:
- ☆38Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆34Updated 2 months ago
- ☆31Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated last week
- ☆29Updated 2 years ago
- Machine learning accelerated docking screens☆67Updated 10 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- A comprehensive toolkit for predicting free energies☆58Updated 11 months ago
- Practical Cheminformatics Blog Posts☆67Updated last week
- cime public repository☆33Updated 2 years ago
- The OpenMM Cookbook and Tutorials☆52Updated 2 weeks ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Molecular filtering for drug discovery.☆71Updated 6 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- ☆91Updated 3 years ago
- Sire Molecular Simulations Framework☆62Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Updated last year
- ☆66Updated 4 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Fast Molecular Property Prediction with mordredcommunity☆56Updated this week