Comments (4)
johnmay
commented on August 28, 2024
The depiction of labels on atoms/bonds shows anything placed in the "ANNOTATION_LABEL" property.
I don't have access to ChemSketch but I believe it stores these as some property in the molfile? If you are able to move these into the "atom value" field (confusingly called COMMENT) then you can depict it with the default options in the "DepictionGenerator" API class.
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biotech7
commented on August 28, 2024
Hi, i am a little confused. if a mol is labeled (by IUPAC rule) using ChemSketch, as for each atom，how can i find the corresponding atom which labeled by CDK's label rule in the same mol? Is there any labelling relationship/convertion which can be established between two rules？
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johnmay
commented on August 28, 2024
Sorry for any confusion but we don’t have an atom labelling algorithm. That is just a key (column heading) that can be used to store the property if you have it externally.
Atom numbers shown in the depiction are just based on the storage order
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biotech7
commented on August 28, 2024
solved my confusion. i'll try to find other way.
regards!
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