Good Morning RDKiters,
I've been running a RECAP analysis on some molecules, I wanted to run it on
ChEMBL and there are some sizeable molecules in it which appear to be causing
problems for RECAP. For instance the molecule :
CC(=O)NCCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N2Cc3ccccc3CC2C(=O)N4CC5CCCCC5C4C(=O)NCCC(=O)N[C@@H](CN)C(=O)N6Cc7ccccc7CC6C(=O)N8CC9CCCCC9C8C(=O)NCCC(=O)N[C@@H](Cc%10ccc(F)cc%10)C(=O)N%11Cc%12ccccc%12CC%11C(=O)N%13CC%14CCCCC%14C%13C(=O)NCCC(=O)N[C@@H](CN)C(=O)N%15Cc%16ccccc%16CC%15C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CN)C(=O)N
has some issues, the decompose works (although it takes quite some time),
however the GetLeaves().keys() function seems to get stuck. I wondered if
anyone had experienced this and has a fix/workround?
Best,
Nick
Nicholas Firth, Ph.D. Student
Ph.D. Student
Institute of Cancer Research
15 Cotswold Road
Belmont
Surrey
SM2 5NG
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