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datamol-io / datamol

Molecular Processing Made Easy.
https://docs.datamol.io
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Minor typo in the documentation of `dm.conformers.generate()` #134

Closed cwognum closed 2 years ago

cwognum commented 2 years ago

Very tiny mistake in the documentation. Just reporting for completeness sake: In the documentation of dm.conformers.generate(), for the forcefield argument, MMFF94S is listed as one of the options. That last capital letter S should be lower case. Happy to submit a PR sometime soon.

sandesh0202 commented 2 years ago

can you tell where typo specifically is

cwognum commented 2 years ago

@sandesh0202 Sure!

Here you can see that for the forcefield parameter it states:

forcefield str molecular forcefield to use, one of ['UFF','MMFF94S','MMFF94s_noEstat'] 'UFF'

But MMFF94S is not a valid option. This should be MMFF94s, as can be seen here.

So this line of code should probably be updated.