From c0caeced394ddee03066d60d6eca810aee5fafc2 Mon Sep 17 00:00:00 2001 From: Greg Landrum Date: Fri, 20 Apr 2018 04:03:59 +0200 Subject: [PATCH] IFG now works with py3, update release notes --- Contrib/IFG/ifg.py | 4 ++-- ReleaseNotes.md | 16 ++++++++++------ 2 files changed, 12 insertions(+), 8 deletions(-) diff --git a/Contrib/IFG/ifg.py b/Contrib/IFG/ifg.py index 1eba6203b..226fbf832 100644 --- a/Contrib/IFG/ifg.py +++ b/Contrib/IFG/ifg.py @@ -89,8 +89,8 @@ def main(): ]): m = Chem.MolFromSmiles(smiles) fgs = identify_functional_groups(m) - print '%2d: %d fgs'%(ix+1, len(fgs)), fgs + print('%2d: %d fgs'%(ix+1, len(fgs)), fgs) if __name__ == "__main__": - main() \ No newline at end of file + main() diff --git a/ReleaseNotes.md b/ReleaseNotes.md index c2d07b4ec..b3717a2d0 100644 --- a/ReleaseNotes.md +++ b/ReleaseNotes.md @@ -31,13 +31,12 @@ In every case the old behavior can be obtained by providing an optional argument to the function(s) mentioned. ## Acknowledgements: - Boran Adas, José Emilio Sánchez Aparicio, Patrick Avery, Jason Biggs, Brian -Cole, Andrew Dalke, JW Feng, Peter Gedeck, Thomas Heavy, Gareth Jones, Brian -Kelley, Karl Leswing, Susan Leung, Chris Morris, Dan Nealschneider, Noel -O'Boyle, Axel Pahl, Pavel Polishchuk, Sereina Riniker, Jeff van Santen, Roger -Sayle, Matt Swain, Paolo Tosco, Sam Webb, Maciej Wójcikowski, Nicola Zonta, -'clinntt', 'hjuinj', 'iwatobipen', +Cole, Andrew Dalke, JW Feng, Peter Gedeck, Guillaume Godin, Richard Hall, Thomas +Heavy, Gareth Jones, Brian Kelley, Karl Leswing, Susan Leung, Chris Morris, Dan +Nealschneider, Noel O'Boyle, Axel Pahl, Pavel Polishchuk, Sereina Riniker, Jeff +van Santen, Roger Sayle, Matt Swain, Paolo Tosco, Sam Webb, Maciej Wójcikowski, +Nicola Zonta, 'clinntt', 'hjuinj', 'iwatobipen', ## Highlights: - An initial version of an integration with Schrodinger's coordgen library is @@ -47,6 +46,11 @@ Sayle, Matt Swain, Paolo Tosco, Sam Webb, Maciej Wójcikowski, Nicola Zonta, - A number of improvements were made to the PDB reader - v2 of the ETKDG torsions and potentials is now available +## Contrib updates: + - Implementation of Peter Ertl's IFG method for identifying functional groups + from Guillaume Godin and Richard Hall + (github pull #1813 from thegodone) + ## New Features and Enhancements: - Support InChi 1.05 (github issue #1533 from greglandrum)