ParmEd / ParmEd

Parameter/topology editor and molecular simulator
https://parmed.github.io/ParmEd
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res recognize for modified nuc #396

Closed hainm closed 9 years ago

hainm commented 9 years ago

what do you think to add more to this?

https://github.com/ParmEd/ParmEd/blob/d831c5a45053cd6298ec61ca7a8d1f7cfabbd768/parmed/residue.py#L266-L276

hainm commented 9 years ago

btw, there are 2 'MG' here. Is it your intention?

https://github.com/ParmEd/ParmEd/blob/d831c5a45053cd6298ec61ca7a8d1f7cfabbd768/parmed/residue.py#L281-L282

swails commented 9 years ago

what do you think to add more to this?

Fine by me.

btw, there are 2 'MG' here. Is it your intention?

:). Thanks for the pointer. Actually, I plan on changing those into sets.

hainm commented 9 years ago

What's your suggestion about naming new class?

for example, 2'-F Adenine is not either DNA or RNA nucleotide (O2' and HO2' are replaced by F)

ModifiedNucleicResidue?

swails commented 9 years ago

Just put it in RNAResidue or DNAResidue. You should pull the residue names from the chemical component library on the PDB.

Where is 2'-F Adenine usually substituted? DNA or RNA sequences?

hainm commented 9 years ago

Okie

2'- f appears mostly in rna

Hai

On Sep 1, 2015, at 9:35 AM, Jason Swails notifications@github.com wrote:

Just put it in RNAResidue or DNAResidue. You should pull the residue names from the chemical component library on the PDB.

Where is 2'-F Adenine usually substituted? DNA or RNA sequences?

— Reply to this email directly or view it on GitHub.

swails commented 9 years ago

Then let's put it in RNAResidue

swails commented 9 years ago

Done in #407