Pinned Repositories
compareIt
Semi-automated Agilent GC data extraction and estimation of nonlinear kinetic model coefficients
covid-moonshot
Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
DoEgen
DoEgen: A Python Library for Optimised Design of Experiment Generation and Evaluation
fragalysis-api
A python API for fragalysis (fragalysis.diamond.ac.uk)
fragalysis-backend
Django backend loader and Restful API for fragalysis server
fragalysis-devcontainer
fragalysis-stack
Docker-compose stack for running fragalysis application
FSA
mscheck
xchem-CAR
Waztom's Repositories
Waztom/mscheck
Waztom/xchem-CAR
Waztom/fragalysis-backend
Django backend loader and Restful API for fragalysis server
Waztom/compareIt
Semi-automated Agilent GC data extraction and estimation of nonlinear kinetic model coefficients
Waztom/covid-moonshot
Scripts and input files associated with docking and free energy calculations for the COVID Moonshot
Waztom/DoEgen
DoEgen: A Python Library for Optimised Design of Experiment Generation and Evaluation
Waztom/fragalysis-api
A python API for fragalysis (fragalysis.diamond.ac.uk)
Waztom/fragalysis-devcontainer
Waztom/fragalysis-stack
Docker-compose stack for running fragalysis application
Waztom/FSA
Waztom/machine_vision
Adaptive thresholding script for determining coverage of sol-gel coating
Waztom/mean-median-method
Waztom/molecool
A very cool molecular visualiser
Waztom/pipelines
Containerised components for cheminformatics and computational chemistry
Waztom/pyot
Waztom/rxn4chemistry
Python wrapper for the IBM RXN for Chemistry API
Waztom/search-chembl
Waztom/xchem-bears
Waztom/xchem-BEAXCOS
Waztom/xchem-CovidOT
Waztom/xchem-frag-gen
Waztom/xchem-notebooks
Waztom/xchem-sucos-select
Waztom/xchem-XCOS
Waztom/xchemOT