David Cosgrove aef426b247 Fix oxidation numbers calculation (#6266) ...

* Skip dative bonds when calculating oxidation numbers.

* Add extra test file.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2023-04-03 09:55:59 +02:00

..

acid_base_pairs2.txt

A collection of MolStandardize improvements (#4118)

2021-05-19 09:11:23 +02:00

CPLX_0001.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

CPLX_0002.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

diethylzinc.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

edta_case.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

ferrocene_1.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

ferrocene.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

fragmentPatterns.txt

A collection of MolStandardize improvements (#4118)

2021-05-19 09:11:23 +02:00

grignard_1.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

grignard_2.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

lithium_1.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

lithium_2.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00001.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00002.mol

Improved handling of organometallics (#6139)

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MOL_00003.mol

Improved handling of organometallics (#6139)

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MOL_00004.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00005.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00006.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00007.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00008.mol

Improved handling of organometallics (#6139)

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MOL_00009.mol

Improved handling of organometallics (#6139)

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MOL_00010.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00011.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00012.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00013.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00014.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00015.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

MOL_00104.mol

Fix oxidation numbers calculation (#6266)

2023-04-03 09:55:59 +02:00

normalizations.txt

A collection of MolStandardize improvements (#4118)

2021-05-19 09:11:23 +02:00

phenylzincbromide.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

ruthenium.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

sodium_1.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

sodium_2.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

tautomerTransforms.in

Add H and X specification to P tautomerization rules (#5077)

2022-03-14 04:41:09 +01:00

weirdzinc_1.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

weirdzinc_2.mol

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00