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IFG now works with py3, update release notes
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@@ -89,8 +89,8 @@ def main():
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]):
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m = Chem.MolFromSmiles(smiles)
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fgs = identify_functional_groups(m)
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print '%2d: %d fgs'%(ix+1, len(fgs)), fgs
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print('%2d: %d fgs'%(ix+1, len(fgs)), fgs)
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if __name__ == "__main__":
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main()
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main()
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@@ -31,13 +31,12 @@ In every case the old behavior can be obtained by providing an optional argument
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to the function(s) mentioned.
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## Acknowledgements:
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Boran Adas, José Emilio Sánchez Aparicio, Patrick Avery, Jason Biggs, Brian
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Cole, Andrew Dalke, JW Feng, Peter Gedeck, Thomas Heavy, Gareth Jones, Brian
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Kelley, Karl Leswing, Susan Leung, Chris Morris, Dan Nealschneider, Noel
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O'Boyle, Axel Pahl, Pavel Polishchuk, Sereina Riniker, Jeff van Santen, Roger
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Sayle, Matt Swain, Paolo Tosco, Sam Webb, Maciej Wójcikowski, Nicola Zonta,
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'clinntt', 'hjuinj', 'iwatobipen',
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Cole, Andrew Dalke, JW Feng, Peter Gedeck, Guillaume Godin, Richard Hall, Thomas
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Heavy, Gareth Jones, Brian Kelley, Karl Leswing, Susan Leung, Chris Morris, Dan
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Nealschneider, Noel O'Boyle, Axel Pahl, Pavel Polishchuk, Sereina Riniker, Jeff
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van Santen, Roger Sayle, Matt Swain, Paolo Tosco, Sam Webb, Maciej Wójcikowski,
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Nicola Zonta, 'clinntt', 'hjuinj', 'iwatobipen',
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## Highlights:
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- An initial version of an integration with Schrodinger's coordgen library is
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@@ -47,6 +46,11 @@ Sayle, Matt Swain, Paolo Tosco, Sam Webb, Maciej Wójcikowski, Nicola Zonta,
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- A number of improvements were made to the PDB reader
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- v2 of the ETKDG torsions and potentials is now available
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## Contrib updates:
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- Implementation of Peter Ertl's IFG method for identifying functional groups
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from Guillaume Godin and Richard Hall
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(github pull #1813 from thegodone)
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## New Features and Enhancements:
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- Support InChi 1.05
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(github issue #1533 from greglandrum)
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