User 39a721b0a5
24-11-2008 07:30:40
Hi,
When I am trying to convert double bonds with unspecified CIS/TRANS stereo information to wiggly or crossed representation, I am not getting the desired output. My input, output and the xml configuration files have been attached.
I have 10K records in an sd file and I want to convert the double bond representations for only 200 structures those are having unknown double bond configurations. Will this tool convert all the double bonds of input sdf into wiggly representation? Or can we customize this tool to execute this task only for 200 structures?
Thanks in advance.
Henry
When I am trying to convert double bonds with unspecified CIS/TRANS stereo information to wiggly or crossed representation, I am not getting the desired output. My input, output and the xml configuration files have been attached.
I have 10K records in an sd file and I want to convert the double bond representations for only 200 structures those are having unknown double bond configurations. Will this tool convert all the double bonds of input sdf into wiggly representation? Or can we customize this tool to execute this task only for 200 structures?
Thanks in advance.
Henry