IFG now works with py3, update release notes

This commit is contained in:
Greg Landrum
2018-04-20 04:03:59 +02:00
parent c9e3d9a040
commit c0caeced39
2 changed files with 12 additions and 8 deletions

View File

@@ -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()
main()

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@@ -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)