crview

Hi,





I need help with a little problem with crview and jarp.





using the command





crview  -i "centr:2" -c "centr:@" -d "centr:@" -s CLUSTER_1_CF_TAKEDA.sdf -t clusters_CLUSTER_1_CF_j.txt > clusters_CLUSTER_1_CF_j.sdf





I try to create a sdf file with the center objects of each clusters from jarp reckon, The outcome do not include the molecules from the singleton clusters.





How can I force to include also tha singleton?





Regards





Roberto

You may wish to consult with the user's manual to learn more about options and their usage. Examples might be rather helpful, and the explanation about crview flags.





Regarding the particular command you copied in your message, I reckon you do not need options -c and -d in this particular case. It's only -i "centr:2" that is relevant and needed. Have you tried that?














HTH





regards





Miklos