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keiserlab
/
e3fp
3D molecular fingerprints
GNU Lesser General Public License v3.0
122
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33
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#25
kangway
closed
6 years ago
2
Merge documentation into master
#24
sethaxen
closed
6 years ago
3
ValueError trying to convert to rdkit fingerprint
#23
pyeguy
closed
7 years ago
2
Add additional properties to FingerprintDatabase
#22
8li
closed
7 years ago
0
HDF5 writing errors due to previously generated conformers
#21
8li
opened
7 years ago
4
Add API documentation
#20
sethaxen
closed
6 years ago
0
E3FP fingerprint generate.py fails when it encounters a fingerprint that already exists
#19
8li
closed
7 years ago
1
Fingerprint generation runs and fails on [Cl-].[K+] (and possibly similar molecules)
#18
8li
opened
7 years ago
4
Fix clobbering in output log files
#17
8li
opened
7 years ago
1
Make E3FP installable with conda
#16
sethaxen
closed
7 years ago
2
Add conformer and fingerprint generation scripts to path upon installation
#15
sethaxen
opened
7 years ago
0
Set up automatic testing
#14
sethaxen
closed
7 years ago
4
Add compatibility with Python 3.x
#13
sethaxen
closed
7 years ago
0
Add examples
#12
sethaxen
closed
6 years ago
0
Need a more space-efficient way to store fingerprints
#11
sethaxen
closed
7 years ago
1
preprocessing standardize strips mol properties
#10
munick
closed
8 years ago
1
RuntimeWarning: invalid value encountered in less
#9
munick
closed
8 years ago
14
Unknown boost::python C++ error. Is this from mpi?
#8
elcaceres
closed
8 years ago
10
Add ability to store structural backpointers while fingerprinting
#7
sethaxen
opened
8 years ago
0
Add unit tests
#6
sethaxen
opened
8 years ago
1
Add option to save only requested level
#5
elcaceres
closed
8 years ago
1
Remove SEA code from repo
#4
sethaxen
closed
7 years ago
14
Add examples for simple "fingerprint algebra"
#3
sethaxen
closed
6 years ago
15
Clean formatting and truth check docstrings
#2
sethaxen
closed
6 years ago
0
Minor bugs
#1
elcaceres
closed
8 years ago
1
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