Diffusion MOLEKUEHL 3e70f256a0f5

add adjacency matrices and functional group information
3e70f256a0f5
Actions

Authored by puckvg on Nov 16 2021, 16:11.

Description

add adjacency matrices and functional group information

Details

Committed

puckvg

Nov 16 2021, 16:11

Pushed

puckvg

Nov 16 2021, 16:11

Parents

R11301:1463d851f136: Improved output runtime; now prints old positions (indices+1) before…

Branches

Unknown

Tags

Unknown

Event Timeline

puckvg committed R11301:3e70f256a0f5: add adjacency matrices and functional group information (authored by puckvg).Nov 16 2021, 16:11

Changes (8)

		Path
A		GetFunctionalGroups.ipynb
M		README.md
A	(dir)	__pycache__/
A		__pycache__/xyz2mol.cpython-37.pyc
A		connectivity_data.npz
A		functional_groups.txt
M		onepass.py
A		xyz2mol.py

R11301:3e70f256a0f5

View Options

GetFunctionalGroups.ipynb

View Options

README.md

View Options

pycache/xyz2mol.cpython-37.pyc

View Options

connectivity_data.npz

View Options

functional_groups.txt

View Options

onepass.py

View Options

add adjacency matrices and functional group information3e70f256a0f5Actions

Description

Details

Event Timeline

Changes (8)

R11301:3e70f256a0f5

GetFunctionalGroups.ipynb

README.md

__pycache__/xyz2mol.cpython-37.pyc

connectivity_data.npz

functional_groups.txt

onepass.py

xyz2mol.py

add adjacency matrices and functional group information
3e70f256a0f5
Actions

pycache/xyz2mol.cpython-37.pyc