Hi,
I am hoping to convert a number of molecules in a .smi file to a single .png
file with all of the structures displayed:
# Para_Series.smi
NC(C1=C(NC(C2=CC=CN=C2)=O)SC(NC3=CC=C(C(C)(C)C)C=C3)=N1)=O STF_1557
NC(C1=C(NC(C2=CC=CN=C2)=O)SC(NC3=CC=C(C(C)C)C=C3)=N1)=O STF_1558
Awesome, thanks. I'll give It a shot
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From: Noel O'Boyle
Sent: Wednesday, June 6, 2018 11:38:45 PM
To: John Michael Bruning
Cc: Geoffrey Hutchison; openbabel-discuss@lists.sourceforge.net
Subject: Re: [Open Babel]
Hi,
I am trying to align 2 molecules with obfit based on a pharmacaphore. I am
running it as:
obfit 'c2c(-[#7]-[#6](-c1cccnc1)=[#8])scn2' reference.sd moving.sd > aligned.sd
When I use obabel to convert from .sd to .png this is the ouput:
[cid:e20d815f-f6f0-443b-afe9-aa7201cfc086]
Am I
Ahhh, that makes sense. Thank you for the clarification!
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From: Geoffrey Hutchison
Sent: Wednesday, June 6, 2018 5:55:40 PM
To: John Michael Bruning
Cc: openbabel-discuss@lists.sourceforge.net
Subject: Re: [Open
***
From: Benjamin Bucior
Sent: Tuesday, July 3, 2018 3:32:33 PM
To: John Michael Bruning
Cc: openbabel-discuss@lists.sourceforge.net
Subject: Re: [Open Babel] Creating a Symmetric Disulfide Containing SMILES
string
John,
Is this the SMILES you're trying to generate
Apologies if this is off-topic, but this seems like a good community to ask:
I have ~ 2000 thiol containing molecules (as SMILES) that I would like to
generate the symmetric, disulfide containing SMILES for. For example, the
starting molecules look like:
SCCC(=O)NC1CCN(CC1)Cc2c2
