Failed to return the radical smiles at alpha-C (Second Issue)

jensengroup / xyz2mol

Converts an xyz file to an RDKit mol object

MIT License

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Failed to return the radical smiles at alpha-C (Second Issue) #13

Closed lqcata closed 5 years ago

lqcata commented 5 years ago

Dear Prof. Jensen.

Following the previous issue about the SMILES of alpha-C radicals. I have tried the updated script. It works for part of the alpha-C radicals and there are still some can not be correctly represented.

In the Dropbox shared link below, I have attached both the success and failed examples. Hoping this will do help to come up with a general way to solve this problem.

https://www.dropbox.com/s/duuzciq2k9d2pnj/examples_for_xyz2mol.zip?dl=0

jhjensen2 commented 5 years ago

Still no general way to solve the problem, but I added another fix. I'll keep this issue open for a while in case you find other problems

jhjensen2 commented 5 years ago

Haven't heard anything so closing