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MobleyLab
/
chemper
Repository for Chemical Perception Sampling Tools
MIT License
19
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10
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Make example and write more extensive tests for clustering
#52
bannanc
closed
5 years ago
2
Add functions for clustering fragments based on data
#51
bannanc
closed
5 years ago
2
Add handling for symmetry around force field parameters
#50
bannanc
closed
5 years ago
2
Extend SMIRKSifier tests
#49
bannanc
closed
5 years ago
2
Automatically chose the number of layers
#48
bannanc
closed
5 years ago
3
Determine the order of SMIRKS patterns
#47
bannanc
opened
5 years ago
2
Add Aromaticity support to chemper
#46
bannanc
closed
5 years ago
1
SMIRKSifier update to make removing decorators more efficient
#45
bannanc
closed
5 years ago
3
Update scoring function and move to utilities
#44
bannanc
closed
5 years ago
2
Create a `mol_toolkit.py` file that acts as a factory
#43
bannanc
closed
5 years ago
2
Update intro in Docs
#42
bannanc
opened
5 years ago
0
Update Clusters to use tuples and update relevant documentation and examples
#41
bannanc
closed
5 years ago
4
Add more efficient decorator removal in the smirksifier
#40
bannanc
closed
5 years ago
1
Should graphs be able to `add_layer`
#39
bannanc
closed
5 years ago
1
Automatically determine number of layers in smirksify
#38
bannanc
closed
5 years ago
1
Remove dictionary from cluster and fragment graph input
#37
bannanc
closed
5 years ago
1
Do better handling symmetry in indexed atoms in the same way we handle neighbors
#36
bannanc
closed
5 years ago
1
Update OE License
#35
bannanc
closed
5 years ago
2
Investigate SMARTS/SMIRKS syntax rules in OE/RDK
#34
bannanc
closed
5 years ago
2
Replace expired OE License
#33
bannanc
closed
5 years ago
1
Ring size decorator treated differently in OE and RDK
#32
bannanc
closed
5 years ago
1
Can we "test" the docs
#31
bannanc
closed
5 years ago
2
Add utilities for opening files, including a data directory inside chemper installed with pip, and condensed smirks output
#30
bannanc
closed
5 years ago
9
Fix the docs
#29
bannanc
closed
5 years ago
1
Matching atoms and storage in cluster_graph
#28
bannanc
opened
6 years ago
1
Demonstrate the problem with `__eq__` on AtomStorage Objects
#27
bannanc
closed
6 years ago
2
Documentation and Examples Update
#26
bannanc
closed
4 years ago
5
Doc cleanup
#25
davidlmobley
closed
5 years ago
3
Add layers to cluster graphs, improve some doc strings, expand tests
#24
bannanc
closed
6 years ago
3
[WIP] Try using psi4numpy's utils for jupyter notebook tests
#23
bannanc
closed
6 years ago
10
add requirements file and Minor fixes to rst files
#22
bannanc
closed
6 years ago
1
Add nbval to track jupyter notebooks
#21
bannanc
closed
6 years ago
7
Slight reorganization of examples and remove yml files
#20
bannanc
closed
6 years ago
1
Update Documentation and add ReadTheDocs support
#19
bannanc
closed
6 years ago
3
[WIP] Add nbval to track jupyter notebooks
#18
bannanc
closed
6 years ago
3
add tests for jupyter notebooks
#17
bannanc
closed
6 years ago
1
fix preprint links
#16
bannanc
closed
6 years ago
1
Add real readme
#15
bannanc
closed
6 years ago
1
Make an actual README file!
#14
bannanc
closed
6 years ago
1
Add more complex graph tests
#13
bannanc
closed
6 years ago
2
Efficiency when searching for SMIRKS matches
#12
bannanc
opened
6 years ago
1
Improve cluster graph, fix recursion error, and make example notebooks
#11
bannanc
closed
6 years ago
1
Single molecule to graph with SMIRKS
#10
bannanc
closed
6 years ago
1
Adjusting mol_toolkits and travis tests for different imports
#9
bannanc
closed
6 years ago
1
Add implementation and tests with RDKit
#8
bannanc
closed
6 years ago
2
Update hydrogen count from RDKit when fixed
#7
bannanc
closed
6 years ago
1
Fix openeye bond order
#6
bannanc
closed
6 years ago
1
Add documentation
#5
bannanc
closed
6 years ago
1
Add codecov badge
#4
bannanc
closed
6 years ago
1
Figure out what conda environment that is necessary for RDK
#3
bannanc
closed
6 years ago
1
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