Pinned Repositories
bbprepared
Prepare your building blocks for stk construction and analysis
cage_datasets
collection of cage structures extracted from the CSD and analyzed
CGExplore
A general tool set for working with coarse-grained stk models
MCHammer
Implementation of cheap Monte Carlo optimisation of bonds in molecules
mol-ellipsize
Molecular size calculation based on ellipsoid fitting over N conformers
PoreMapper
cavity shape and size mapping by growing a guest inside a host
sca_cage_assembler
stk-examples
Some example usages of stk (and stko, mchammer)
stko
A collection of molecular optimisers and property calculators for use with stk.
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
andrewtarzia's Repositories
andrewtarzia/mol-ellipsize
Molecular size calculation based on ellipsoid fitting over N conformers
andrewtarzia/MCHammer
Implementation of cheap Monte Carlo optimisation of bonds in molecules
andrewtarzia/PoreMapper
cavity shape and size mapping by growing a guest inside a host
andrewtarzia/cage_datasets
collection of cage structures extracted from the CSD and analyzed
andrewtarzia/bbprepared
Prepare your building blocks for stk construction and analysis
andrewtarzia/sca_cage_assembler
andrewtarzia/stk-examples
Some example usages of stk (and stko, mchammer)
andrewtarzia/SpinDry
Low-cost host-guest conformer generation
andrewtarzia/big_unsymm
Construct and study large cages with unsymmetrical ligands
andrewtarzia/CGExplore
A general tool set for working with coarse-grained stk models
andrewtarzia/enzyme_screen
Molecular size calculations for enzyme reaction screening in metal--organic frameworks
andrewtarzia/stko
A collection of molecular optimisers and property calculators for use within stk.
andrewtarzia/andrewtarzia.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
andrewtarzia/atools
collection of tools used in PostDoc
andrewtarzia/build_organic_cages
Stand-alone scripts for building organic cages from predetermined building blocks + analysing them with stk
andrewtarzia/cage_collect
scripts to collect and analyze cages from CSD
andrewtarzia/caviar
Protein cavity identification and automatic subpocket decomposition
andrewtarzia/cdesnowball
ChemDataExtractor toolkit updated to include semi-supervised quaternary relationship extraction
andrewtarzia/cg-2d-cofs
Scripts to convert and analyse CIFs to stk molecules
andrewtarzia/cg_model_test
Repository with test code for CG models
andrewtarzia/cgmodels
repository holding output of CG models
andrewtarzia/chemiscope
An interactive structure/property explorer for materials and molecules
andrewtarzia/citable_data
Input scripts and data required to reproduce some of my work
andrewtarzia/cpc_tools
System and dynamical analysis
andrewtarzia/dynsight
andrewtarzia/intermediate_tester
Build and optimise cage intermediates
andrewtarzia/pywindow
pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and molecular dynamics trajectories of these.
andrewtarzia/simple_het_construction
Simple construction and analysis of heteroleptic cages
andrewtarzia/stk
A Python library for building, manipulating, analyzing and automatic design of molecules.
andrewtarzia/unsymm_match
Scripts for the production and analysis of unsymmetrical cage molecules