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7 Open 2 Closed
7 Open 2 Closed
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Issues list

Molecules of N-N, azetidine, and octahydrotetracene-like compounds
#19 opened Aug 9, 2022 by howlfwq
Generalize some variables for plotting/analysis good first issue Good for newcomers
#16 opened Sep 27, 2020 by vtlim
1 of 2 tasks
Plot FF relative energy vs. QM relative energy exploratory May be interesting for future investigation
#11 opened May 8, 2020 by vtlim
Use TFD metric for conformer matching enhancement New feature or request
#10 opened May 8, 2020 by vtlim
Explore possibility of shallow potential energy surfaces for high TFD (low ddE) molecules exploratory May be interesting for future investigation
#8 opened May 3, 2020 by vtlim
KDE smoothing of RMSD/TFD help wanted Extra attention is needed
#6 opened Feb 7, 2020 by vtlim
3
handling outlier molecules in match_minima.py enhancement New feature or request
#5 opened Feb 7, 2020 by vtlim
2
ProTip! Adding no:label will show everything without a label.