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different results for different equivalent SMILES

Status: Open.

#21 In cheminfo-py/xtbservice;

· kjappelbaum opened on Aug 25, 2023

add regression tests

enhancementNew feature or requestNew feature or request

Status: Open.

#20 In cheminfo-py/xtbservice;

· kjappelbaum opened on Feb 23, 2022

make sure that the temp dir is always cleaned

Status: Open.

#19 In cheminfo-py/xtbservice;

· kjappelbaum opened on Jan 31, 2022

timeout does not seem to work

Status: Open.

#17 In cheminfo-py/xtbservice;

· kjappelbaum opened on Nov 9, 2021

wrap more setup stuff in reusable decorators

Status: Open.

#14 In cheminfo-py/xtbservice;

· kjappelbaum opened on Sep 28, 2021

Add unit tests

Status: Open.

#9 In cheminfo-py/xtbservice;

· kjappelbaum opened on Sep 15, 2021

Pre-calculation checks

Status: Open.

#2 In cheminfo-py/xtbservice;

· kjappelbaum opened on Sep 13, 2021