greglandrum / aisem23
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
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆37Updated last month
- Machine learning accelerated docking screens☆53Updated 3 months ago
- ☆37Updated last year
- Cloud-based Drug Binding Structure Prediction☆37Updated last month
- ☆34Updated last year
- ☆28Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Mordred port in cpp☆48Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 11 months ago
- Sire Molecular Simulations Framework☆54Updated 2 weeks ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- The OpenMM Cookbook and Tutorials☆43Updated last year
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 5 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆52Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Contributed and additional nodes for maize☆14Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- cime public repository☆33Updated 2 years ago
- ☆45Updated 4 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month