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#876 R# symbols in MDL format

2.3.x
open
nobody
None
1
2013-05-14
2013-05-09
Zheng Shao
No

In some MDL files, I found the R# symbols can not handle by MDL plugin.

for example:
51.0955 -14.3670 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0

And in bool MDLFormat::TestForAlias() it does not support this format.

if(symbol.size()==1 || isdigit(symbol[1]) || symbol[1]=='\'' || symbol[1]=='¢')

Thank you.

Discussion

  • Chris Morley

    Chris Morley - 2013-05-12

    RGroup features are not currently supported in MDL files.
    However, if you were able to provide some real example files, it would help any future attempt to add these features.

     

  • Zheng Shao

    Zheng Shao - 2013-05-14

    I uploaded .mol sample file which download from http://www.kegg.jp/kegg/drug/
    I hope this will be helpful.
    Thank you.

     
    D01063.mol