IanAWatson / Lilly-Medchem-Rules

Implementation of Lilly Medchem Rules - J Med Chem 2012
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Aborted (core dumped) problem with isothiazole rings #5

Closed takacsgergely closed 4 years ago

takacsgergely commented 6 years ago

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.

IanAWatson commented 6 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

IanAWatson commented 6 years ago

Want to leave you the opportunity to comment.

takacsgergely commented 6 years ago

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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