search

Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
95 stars 19 forks source link

Adding a function to use the mol generate by the RDKit? #20

Closed MelvinYYY closed 5 years ago

MelvinYYY commented 5 years ago

Hi there,

I think it would be great if you can add a function to use mol object generated by the RDKit in the global environment.

I'm currently using this git to get mol objects from the xyz file. https://raw.githubusercontent.com/jensengroup/xyz2mol/master/xyz2mol.py

If I convert the mol to smile or mol_file and then load into the pk class, some information seem got loss or distorted.

I'm wondering if you guys can work on a function to use the mol object in the global environment directly?

Thanks,

Melvin

kzfm commented 5 years ago

HI Melvin,

you can add your RDKit mol object to pk class

pk = Psikit()
pk.mol = your_mol_object

Is this the answer to your question?

Best regards,

kzfm

MelvinYYY commented 5 years ago

I see. Thank you.

kzfm commented 5 years ago

You're welcome. I'll add this to README