#774 MMFF Aromaticity

[John May]

1. Adds an aromaticity impl for MMFF calculations. This is a special case and cannot be implemented in terms of cycles/electron donation.
2. Adds several static methods to obtain aromaticity instances, including the new MMFF impl.

https://github.com/johnmay/cdk/compare/cdk:master...patch/mmff-arom

[John May]

Hold for now… might not need a specific MMFF model. Further atom type validation shows non-aromatic types are assigned first and then “upgraded”.

On 7 Jul 2014, at 17:55, John May jwmay@users.sf.net wrote:

[patches:#774] MMFF Aromaticity

Status: open
Group: Needs_Review
Labels: aromaticity mmff
Created: Mon Jul 07, 2014 04:55 PM UTC by John May
Last Updated: Mon Jul 07, 2014 04:55 PM UTC
Owner: nobody

Adds an aromaticity impl for MMFF calculations. This is a special case and cannot be implemented in terms of cycles/electron donation.
Adds several static methods to obtain aromaticity instances, including the new MMFF impl.
https://github.com/johnmay/cdk/compare/cdk:master...patch/mmff-arom

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[John May]

Not needed - see patch/777