MolecularAI / maizeLinks
A graph-based workflow manager for computational chemistry pipelines
☆68Updated 8 months ago
Alternatives and similar repositories for maize
Users that are interested in maize are comparing it to the libraries listed below
Sorting:
- The official repository of Uni-pKa☆86Updated 8 months ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- The public versio☆73Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated 4 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated last month
- ☆77Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆89Updated 4 months ago
- Molecular Library Toolbox☆62Updated 2 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆96Updated 2 weeks ago
- Sire Molecular Simulations Framework☆62Updated last week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆82Updated 5 months ago
- Converts clipboard content to smiles and much more☆64Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆59Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆71Updated 3 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- pythonic interface to virtual screening software☆91Updated 3 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Mordred port in cpp☆50Updated 9 months ago
- LillyMol Public Code☆124Updated 3 months ago
- ☆91Updated last year