Given Cartesian coordinates in the form of a .xyz file, the code constructs a list of one or more molecular graphs. In cases where there are several possible resonance forms xyz2mol returns a list of all, otherwise just a list of one.
This code is based on the work of DOI: 10.1002/bkcs.10334
Yeonjoon Kim and Woo Youn Kim
"Universal Structure Conversion Method for Organic Molecules:
From Atomic Connectivity to Three-Dimensional Geometry"
Bull. Korean Chem. Soc.
2015, Vol. 36, 1769-1777
Depends on rdkit, numpy, and networkx. Easiest to setup via anaconda/conda.
Setup for a standalone enviroment is avaliable via Makefile. To setup and test simply clone the project and make.
git clone https://github.com/jensengroup/xyz2mol
and then run the following the the xyz2mol folder
make
make test
Note, it is also possible to run the code without the networkx dependencies, but is slower.
Read in xyz file and print out the SMILES, but don't incode the chirality.
xyz2mol.py examples/chiral_stereo_test.xyz --ignore-chiral
Read in xyz file and print out the SDF format, save it in a file
xyz2mol.py examples/chiral_stereo_test.xyz -o sdf > save_file.sdf
Read in xyz file with a charge and print out the SMILES
xyz2mol.py examples/acetate.xyz --charge -1
rdkit # (version 2019.9.1 or later needed for huckel option)
networkx
Setup development enviroment with
conda create env xyz2mol_dev -f requirements.yml
conda activate xyz2mol_dev
python -m pip install -r requriments.txt
python -m pip install -r requriments.dev.txt
Run all tests with pytest
python -m pytest -vv test.py
To keep code standard and ensure quality code, we use pre-commit.
Please install pre-commit in your local repository
pre-commit install
which will install a hook into your git, and run a format and code-quality check with each commit.
To do a release we use GitHub actions on Git Tags. Increment the release by
git commit . -m "We did some changes" # Do some commits
git tag v1.1.5 # Add this tag to the newest commit
git push origin v1.1.5 # This will trigger the release build