Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists by andrewtarzia
A curated list of projects in awesome lists by andrewtarzia .
https://github.com/andrewtarzia/mol-ellipsize
Molecular size calculation based on ellipsoid fitting over N conformers
chemistry high-throughput molecular-size molecules rdkit
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/mchammer
Implementation of cheap Monte Carlo optimisation of bonds in molecules
cheminformatics chemistry high-throughput molecular-simulation optimization-algorithms
Last synced: 27 Oct 2024
https://github.com/andrewtarzia/poremapper
cavity shape and size mapping by growing a guest inside a host
cage high-throughput molecular-modeling molecular-simulation porous-materials
Last synced: 28 Oct 2024
https://github.com/andrewtarzia/bbprepared
Prepare your building blocks for stk construction and analysis
Last synced: 28 Oct 2024
https://github.com/andrewtarzia/stk-examples
Some example usages of stk (and stko, mchammer)
Last synced: 28 Oct 2024
https://github.com/andrewtarzia/cage_datasets
collection of cage structures extracted from the CSD and analyzed
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/spindry
Low-cost host-guest conformer generation
high-throughput host-guest materials-informatics monte-carlo porous-materials simulation
Last synced: 28 Oct 2024
https://github.com/andrewtarzia/cgexplore
A general tool set for working with coarse-grained stk models
coarse-grained-model materials-design materials-informatics molecular-simulation rational-design
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/enzyme_screen
Molecular size calculations for enzyme reaction screening in metal--organic frameworks
enzymes mofs molecular-size screening
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/big_unsymm
Construct and study large cages with unsymmetrical ligands
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/squish-transform
Python code to generate M4L6 cages
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/simple_het_construction
Simple construction and analysis of heteroleptic cages
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/cg_model_test
Repository with test code for CG models
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/unsymm_match
Scripts for the production and analysis of unsymmetrical cage molecules
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/intermediate_tester
Build and optimise cage intermediates
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/build_organic_cages
Stand-alone scripts for building organic cages from predetermined building blocks + analysing them with stk
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/cg-2d-cofs
Scripts to convert and analyse CIFs to stk molecules
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/cage_collect
scripts to collect and analyze cages from CSD
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/citable_data
Input scripts and data required to reproduce some of my work
Last synced: 11 Oct 2024
https://github.com/andrewtarzia/cgmodels
repository holding output of CG models
Last synced: 11 Oct 2024