Closed takacsgergely closed 4 years ago
Fixed.
Apologies for this, I had not encountered that particular arrangement of atoms before, and it triggered the failure you saw.
All the molecules above fail one or more rules, but now they are at least processed without problems.
Please give it a try and let me know if further problems.
Thanks for finding and reporting this!
Very much appreciate it. These molecules will be added to test suite for the next release.
Thanks
Ian
Want to leave you the opportunity to comment.
Thank you very much for your quick help. The issue was solved the programs runs well. It isn't a very common structure indeed...
It was my pleasure, thank you for solving it.
And of course thank you for the porgram. It's very useful and easy-to use..
Thanks for your help
Greg
2018-01-15 3:46 GMT+01:00 Ian Watson notifications@github.com:
Fixed.
Apologies for this, I had not encountered that particular arrangement of atoms before, and it triggered the failure you saw.
All the molecules above fail one or more rules, but now they are at least processed without problems.
Please give it a try and let me know if further problems.
Thanks for finding and reporting this!
Very much appreciate it. These molecules will be added to test suite for the next release.
Thanks
Ian
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I experienced the following issue: "Aborted (core dumped)" at the next structures: S12N(C)C(=NC=1N=C(C1=CC=CC=C1)N2C1C=CC=CC=1)C1C=CC=CC=1 S12SC(=CC=1C(=NN2C1C=CC(=CC=1)N(=O)=O)CCCCC(OC)=O)C(C)(C)C S12=C(C(=NN1C1=CC=CC=C1)C)C(=CN2C1C=CC(=CC=1)OC)C S12=C3C(=CN1NC1=CC=C(C=C1)N(=O)=O)CCCC3=NN2C1=CC=CC=C1 S12SC(=CC=1C(=NN2C1C=CC=CC=1)N=NC1C=CC=CC=1)C(C)(C)C S12SC(=C(C)C=1C=C(C1C=CC=CN=1)S2)C S12N(C3=CC=CC=C3)C(=NC=1N(C(C(Cl)(Cl)Cl)N2C(OC)=O)C)C1C=CC=CC=1 S1(CC2=CCS(=O)(=O)C2)NC2=C(C=CC=C2)N=1 For the other 300k molecules the program ran properly.