README.md

ConnGO

Workflow for CONNectivity preserving Geometry Optimization

For creating run files, do

python ConnGO_master.py filename.smi

For launching run files, do

python ConnGO_master.py launch

For analysing results, do

python ConnGO_master.py analyse

For creating new compare files, do

python ConnGO_master.py compare dir_name

Files required in the same directory as filename.smi:

ConnGO_master.py, ConnGO_xyz2sdf.py, ConnGO_check_tautomers.py, control.inp, job.inp

Applications Required:

obabel 2.3.2(or above), Gaussian 16, Numpy

Citation:

Troubleshooting Unstable Molecules in Chemical Space
Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
Chemical Science 12 (2021) 5566.
Supplementary Information

@article{senthil2021troubleshooting,
  title={Troubleshooting unstable molecules in chemical space},
  author={Senthil, Salini and Chakraborty, Sabyasachi and Ramakrishnan, Raghunathan},
  journal={Chemical Science},
  volume={12},
  number={15},
  pages={5566--5573},
  year={2021},
  url={https://doi.org/10.1039/D0SC05591C},
  publisher={Royal Society of Chemistry}
}

Data:

curatedQM9 dataset can be downloaded from https://moldis-group.github.io/curatedQM9/

Contact:

salini.1405@gmail.com,
ramakrishnan@tifrh.res.in