Releasing v1.0 #95
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Releasing v1.0 #95
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Also change the implementation from accepting a list of tuples to a list of dict, to provide more direct information.
As they are now migrated to rdtools.compare
rxn_compare is temporary. To be moved to rdtools once reaction is added to rdtools.
This tiny file is replaced by the work in another repo named rxntp
Only keep the one that is useful and move it to test_atommap
as it is included in rdtools.conversion
1. Make sure keep atom map is valid for smiles with non-continuous atom map numbers 2. Make sure atommap is not removed if calling mol_to_smiles with removeHs=False
AddRedundantBonds to AddBonds
It is the one being carried over in each iteration
…stion Here quotes the suggestion: "%NProcShared= will make Gaussian wait busily for xtb using a full half of the NProcShared cores while xtb is running, but use all the cores for it’s own routines (like Hessian diagonalization). It is best to give only 1 or 2 processes to Gaussian and the rest to xtb using -P as above if Hessians are often computed (with xtb parallelization) or the system is large. Otherwise, allocating some threads to Gaussian can make the code faster."
Embedder now returns a RDKitMol instead of mol_data
Due to an updated strategy for running gaussian xtb job
I guess I need some rest. Xiaorui
Another Huge PR to refactor the conformer_generation module
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #95 +/- ##
===========================================
+ Coverage 48.90% 60.62% +11.72%
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Files 39 67 +28
Lines 4795 4874 +79
Branches 1252 1199 -53
===========================================
+ Hits 2345 2955 +610
+ Misses 2314 1779 -535
- Partials 136 140 +4 ☔ View full report in Codecov by Sentry. |
Update Notebooks Part 1
Add notebooks to test in CI
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