Timeout for cxcalc - was cxcalc never finishes

Hi,


the following command never finishes:


cxcalc -g maximalprojectionarea maximalprojectionradius minimalprojectionarea minimalprojectionradius molecularsurfacearea "OC1=CC=C(C=C1N(=O)=O)[N+]([O-])=O"





Should finish in less than 2 seconds, but got stuck for hours(?)





I added a file "punish-JChem.smi" which contains 39,000 problematic molecules from the NCI99 DB and many of those


generate errors or generate errors within cxcalc. Is there a timout option for cxcalc? I am not sure if this would make sense but msa, vdwa are modules which need 3D input and are computational expensive.





Tobias

Hi,





The developer who implemented these calculations is on holiday until 1 September. He will check the errors and answer to you as soon as he is back.





Thanks for the problematic molecules, we will use them for testing.





Zsolt

Hi Tobias,





This has been fixed and will be available in the next patch release.





Best wishes,





Ödön

TobiasKind wrote:

Hi, the following command never finishes: cxcalc -g maximalprojectionarea maximalprojectionradius minimalprojectionarea minimalprojectionradius molecularsurfacearea "OC1=CC=C(C=C1N(=O)=O)[N+]([O-])=O" Should finish in less than 2 seconds, but got stuck for hours(?) I added a file "punish-JChem.smi" which contains 39,000 problematic molecules from the NCI99 DB and many of those generate errors or generate errors within cxcalc. Is there a timout option for cxcalc? I am not sure if this would make sense but msa, vdwa are modules which need 3D input and are computational expensive. Tobias