andrewtarzia Goto Github PK

andrewtarzia.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

atools

collection of tools used in PostDoc

bbprepared

Prepare your building blocks for stk construction and analysis

big_unsymm

Construct and study large cages with unsymmetrical ligands

build_organic_cages

Stand-alone scripts for building organic cages from predetermined building blocks + analysing them with stk

cage_collect

scripts to collect and analyze cages from CSD

cage_datasets

collection of cage structures extracted from the CSD and analyzed

caviar

Protein cavity identification and automatic subpocket decomposition

cdesnowball

ChemDataExtractor toolkit updated to include semi-supervised quaternary relationship extraction

cg-2d-cofs

Scripts to convert and analyse CIFs to stk molecules

cg_model_test

Repository with test code for CG models

cgexplore

A general tool set for working with coarse-grained stk models

cgmodels

repository holding output of CG models

chemdataextractor

Automatically extract chemical information from scientific documents

citable_data

Input scripts and data required to reproduce some of my work

cpc_tools

System and dynamical analysis

dynsight

enzyme_screen

Molecular size calculations for enzyme reaction screening in metal--organic frameworks

intermediate_tester

Build and optimise cage intermediates

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

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.

sca_cage_assembler

spindry

Low-cost host-guest conformer generation

stk

A Python library for building, manipulating, analyzing and automatic design of molecules.

stk-examples

Some example usages of stk (and stko, mchammer)

stko

A collection of molecular optimisers and property calculators for use within stk.

unsymm_match

Scripts for the production and analysis of unsymmetrical cage molecules