| conformer generation misses some entries [message #1949] |
Tue, 04 July 2023 23:13 |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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Dear Thomas,
running the generation of conformers departing from a small DW generated library of molecules, the current nightly update (packaged by 2023-06-08, Linux version) appears to omit entries for which there are less than 16 possible stereoisomers. With pristine installations with the installer to Linux/Mac in hand, it was possible to narrow the change in functionality provided by the updates happened somewhere between the update packaged by 2023-05-18 (still working the anticipated way) and 2023-06-08 (now yielding gaps).
The attached .zip archive includes the submitted test data and collected results in an instance of Linux Debian 13/trixie (testing).
With regards,
Norwid
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