partridgejiang / cheminfo-to-web
An experimental project to recompile native chemoinformatics libs into JavaScript.
☆13Updated last year
Related projects: ⓘ
- Obsolete codebase, please do not use.☆32Updated last year
- Web-tool for calculating and visualizing hydrophobic protrusions☆10Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆113Updated last month
- Open source Java-based chemistry library☆81Updated this week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆173Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆73Updated last year
- An application for configuring and running simulations with OpenMM☆53Updated 7 months ago
- An open library to work with pharmacophores.☆34Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆131Updated last month
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆80Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆75Updated this week
- Tools to automatically convert and proccess cdx and cdxml files in python☆35Updated 3 months ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated 2 years ago
- ☆58Updated this week
- Molecule Validation and Standardization☆153Updated 4 years ago
- Simple RDKit molecule editor GUI using PySide☆122Updated this week
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆63Updated last month
- ☆82Updated last year
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated last month
- Schrodinger-developed 2D Coordinate Generation☆40Updated 9 months ago
- ☆52Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆72Updated 8 months ago
- rdkit scripts making life easier☆57Updated 4 months ago
- A MolProbity-style visualization plugin for PyMOL☆11Updated 2 years ago
- QSAR platform for molecular property prediction with 2D and 3D models☆53Updated last month
- SMILES reading benchmark☆16Updated 6 years ago
- chemalot: a command-line cheminformatics open-source package☆37Updated last year
- Workshop teaching QMMM using Amber☆53Updated 2 years ago
- ☆108Updated last year
- ☆79Updated 4 months ago