keiserlab e3fp issues - Githubissues

keiserlab / e3fp

3D molecular fingerprints

GNU Lesser General Public License v3.0

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issues

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Why 26 conformations of a molecule can ultimately produce only 3 E3FP fingerprints

#75 neo010010 closed 4 days ago
3
problems encountered upon installation

#74 slchan3 opened 4 months ago
2
Float instead of integers in n_confs

#73 j-adamczyk opened 5 months ago
1
Question about fingerprints of stereoisomers

#72 BJWiley233 opened 1 year ago
1
Ensure all array metrics return an ndarray

#71 sethaxen closed 1 year ago
1
pytest failure

#70 slchan3 closed 1 year ago
3
Fix deprecations

#69 sethaxen closed 2 years ago
1
Fixing deprecations

#68 sethaxen closed 2 years ago
0
Drop support for Python 2.7

#67 sethaxen closed 2 years ago
0
Require v0.1.5 of Python utilities

#66 sethaxen closed 2 years ago
0
Replacing python_utilities.parallel

#65 sethaxen opened 2 years ago
1
Run CI on latest Python versions

#64 sethaxen closed 2 years ago
0
Use smart_open package

#63 sethaxen closed 2 years ago
1
ImportError: cannot import name 'Iterator' from 'collections'

#62 sophialeeman closed 2 years ago
3
ImportError: No module named rdkit

#61 sophialeeman closed 2 years ago
5
Hint: make sure your test modules/packages have valid Python names.

#60 sophialeeman closed 2 years ago
3
Odd behaviour when adding Hs to conformers.

#59 SOH9797 closed 2 years ago
2
`e3fp` for diatomic molecules

#58 FanwangM opened 3 years ago
1
"Error retrieving mol from sdf"

#57 slchan3 closed 2 years ago
4
Why you can not generate fingerprints with multiples x3?

#56 PARODBE opened 3 years ago
1
ERROR|Error generating fingerprints for . Traceback (most recent call last):

#55 PARODBE opened 3 years ago
2
Switch from nose to pytest

#54 sethaxen closed 3 years ago
1
Replace required Cython dependency with optional Numba

#53 sethaxen closed 3 years ago
1
Add PyPI publishing action

#52 sethaxen closed 3 years ago
1
Convert stray int64 to int

#51 sethaxen closed 3 years ago
1
Add CI workflow for GitHub Actions

#50 sethaxen closed 3 years ago
1
Recommend conda-forge channel for all conda dependencies

#49 sethaxen closed 3 years ago
1
Regarding the E3FP rendering

#48 VirtualChemist closed 3 years ago
15
problem with smart_open ?

#47 slchan3 opened 3 years ago
2
Run CI

#46 sethaxen closed 3 years ago
1
which fingerprint to use when multiple fingerprint for one molecule was generate

#45 kexul closed 3 years ago
2
Increment version number

#44 sethaxen closed 4 years ago
0
Some fixes for release

#43 sethaxen closed 4 years ago
1
Version 1.2

#42 sethaxen closed 4 years ago
0
Link config for removing duplicate substructs

#41 sethaxen closed 4 years ago
2
Run black on codebase

#40 sethaxen closed 4 years ago
1
Make compatible with latest Python versions

#39 sethaxen closed 4 years ago
2
`merge_duplicate_substructs`

#38 tentrillion closed 4 years ago
2
python 3.7

#37 martinobertoni closed 4 years ago
1
Database I/O and conformer/fingerprint storage

#36 aparente-nurix opened 5 years ago
3
Generating conformers from rdkit mol object fails due to name property

#35 aparente-nurix closed 4 years ago
1
Add timeout feature during conformer generation

#34 wujinkui opened 5 years ago
2
Update generator.py

#33 Mryangkaitong closed 5 years ago
3
Why is it that some Smiles didn't come up with 3D fingerprints?

#32 Mryangkaitong closed 5 years ago
2
rmsd_cutoff of -1 in conformer generation should do no pruning

#31 sethaxen closed 5 years ago
0
ValueError: A 2-dimensional array must be passed.

#30 tomas-pluskal closed 5 years ago
2
TypeError: a bytes-like object is required, not 'str'

#29 tomas-pluskal closed 5 years ago
1
convert to bit vector from e3fp

#28 muu4649 closed 6 years ago
0
A way to convert back finger prints to 3D structures

#27 aghanbar closed 5 years ago
2
Add option to save many fingerprints to bitstrings

#26 sethaxen closed 6 years ago
0