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crcollins / molml

A library to interface molecules and machine learning.
MIT License
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Update constants.py #4

Closed aced125 closed 5 years ago

aced125 commented 5 years ago

Added the atoms Bromine, Chlorine, Iodine and Selenium to the ELE_TO_NUM bidict. All important Medchem atoms.

crcollins commented 5 years ago

Thanks for the additions. I am slightly hesitant with this as additional constants are outside the scope of MolML. You can imagine that this could easily be expanded to all the elements.

aced125 commented 5 years ago

I see where the hesitation is coming from. The only reason I added it was because I was using this on a real dataset.

Best, Laksh

On Wed, 31 Jul 2019, 17:57 Chris Collins, notifications@github.com wrote:

Merged #4 https://github.com/crcollins/molml/pull/4 into master.

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