mychem / mychem-codeLinks
Mychem is an extension for MySQL that makes possible to use cheminformatics functions within SQL queries.
☆21Updated 4 months ago
Alternatives and similar repositories for mychem-code
Users that are interested in mychem-code are comparing it to the libraries listed below
Sorting:
- core data models of the Open Free Energy ecosystem☆36Updated 2 weeks ago
- Open source library to work with molecular systems☆13Updated this week
- An open set of tools for automating tasks relating to small molecules☆65Updated 3 years ago
- TcL/VMD/psfgen/bash scripts for generating MD systems for use with NAMD☆9Updated last year
- A conda-smithy repository for ambertools.☆11Updated 3 months ago
- JupyterLab extension for py3Dmol☆20Updated 3 years ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆33Updated last month
- Physical validation of molecular simulations☆56Updated 2 months ago
- ☆25Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆44Updated this week
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆19Updated this week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆75Updated this week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- A Fast Chemical Graph Generator☆81Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Enable cheminformatics and quantum chemistry☆74Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 weeks ago
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- Weighted Ensemble simulation framework in Python☆54Updated last month
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Utilities for interacting with PubChem☆17Updated 10 years ago
- Create molecular hashes☆27Updated 5 years ago