The Chemistry Development Kit / Patches / #641 Patches for the SMILES generator: fixes charged ring nitrogens, bug #1300

#641 Patches for the SMILES generator: fixes charged ring nitrogens, bug #1300

Milestone: Needs_Review

Status: closed

Owner: nobody

Labels: None

Branch: cdk-1.4.x

Priority: 1

Updated: 2013-06-03

Created: 2013-06-03

Creator: Egon Willighagen

Private: No

This patches addresses the two issues with SMILES generation reported and discussed in bug #1300:

it should not output double [] brackets
it should not output an implicit hydrogen on a charged ring nitrogen

Discussion

Egon Willighagen - 2013-06-03

Patch 1/4.

0001-Added-a-unit-test-for-the-double-brackets-SMILES-bug.patch

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Egon Willighagen - 2013-06-03

Patch 2/4.

0002-Determine-earlier-if-the-nitrogen-needs-an-explicit-.patch

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Egon Willighagen - 2013-06-03

Patch 3/4.

0003-Unit-test-that-checks-that-implicit-hydrogens-on-rin.patch

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Egon Willighagen - 2013-06-03

Patch 4/4.

0004-Fixed-generation-of-SMILES-with-non-charged-nitrogen.patch

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John May - 2013-06-03

Looks good, applied and push to 1.4.x. Just going to rebase on master now.

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John May - 2013-06-03

status: open --> closed
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