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dan2097 / jna-inchi

Wrapper to access InChI from Java
GNU Lesser General Public License v2.1
7 stars 6 forks source link

Version 1.06 #10

Closed 2plusungood closed 3 years ago

2plusungood commented 3 years ago

Do you think you could update to version 1.06 which was released in December 2020. It has some new flags for polymers and query atoms (NPZz)

dan2097 commented 3 years ago

I'll have a look this weekend, I think it should be relatively straightforward to update

2plusungood commented 3 years ago

Thanks!

From: Daniel Lowe @.> Sent: Thursday, June 3, 2021 5:48 PM To: dan2097/jna-inchi @.> Cc: John Duncan @.>; Author @.> Subject: Re: [dan2097/jna-inchi] Version 1.06 (#10)

I'll have a look this weekend, I think it should be relatively straightforward to update

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dan2097 commented 3 years ago

I've added the new flags, I expect it should be possible to access the polymer functionality via molToInchi, but I haven't currently added any high level functionality to do this programmatically. The underlying functions are mapped, although one of them in particular (IXA_MOL_SetPolymerUnit) has a very complex method signature!