MolecularAI / maize
A graph-based workflow manager for computational chemistry pipelines
☆45Updated 3 months ago
Alternatives and similar repositories for maize:
Users that are interested in maize are comparing it to the libraries listed below
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated last week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆37Updated last week
- Molecular Library Toolbox☆56Updated 3 months ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆48Updated 2 weeks ago
- The public versio☆43Updated last year
- The official repository of Uni-pKa☆43Updated last month
- Materials from the 2023 RDKit UGM☆34Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆40Updated this week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆57Updated 11 months ago
- ☆25Updated last year
- ☆43Updated 2 weeks ago
- Fully automated high-throughput MD pipeline☆54Updated this week
- ☆33Updated 11 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆47Updated 4 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆68Updated last month
- ☆29Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆46Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆39Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆87Updated 2 weeks ago
- Sire Molecular Simulations Framework☆48Updated this week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆61Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆42Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- ☆73Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- ☆68Updated 7 months ago