mordred-descriptor mordred issues

mordred-descriptor / mordred

a molecular descriptor calculator

http://mordred-descriptor.github.io/documentation/master/

BSD 3-Clause "New" or "Revised" License

340 stars 91 forks source link

issues

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Add GitHub pages of the original docs

#112 JacksonBurns closed 4 months ago
0
multiple fragments reported for some of the molecules in some of the descriptors.

#111 sumone-compbio opened 6 months ago
1
Patch Release for Python 3.12

#110 JacksonBurns closed 7 months ago
1
Community-Maintained Version of `mordred`

#109 JacksonBurns opened 11 months ago
6
Definition of Information Content descriptors

#108 LIVazquezS opened 1 year ago
0
descriptor calculation error module 'numpy' has no attribute 'float'

#107 abckit opened 1 year ago
2
RuntimeError when using calc.pandas

#106 alsalehf opened 1 year ago
1
Could not sanitize molecule ending on line 68

#105 xiaoboy185 closed 1 year ago
9
Nan values for error in the descriptor calculations

#104 RicardoMBorges opened 1 year ago
0
MIssing atoms in bondi_radii dict for VdwVolumeABC

#103 martinwk opened 1 year ago
0
Descriptors related to adjacency matrix giving error for disconnected structures

#102 jorgecga closed 1 year ago
1
RecursionError: maximum recursion depth exceeded while calling a Python object

#101 KojoMarko opened 1 year ago
1
Deprecation Warning

#100 Pantelispanka opened 2 years ago
2
3d descriptors from only atoms and coordinates

#99 proexcuse closed 1 year ago
6
Max.... dexriptors only give errors of string type "max() arg is an empty sequence (MAXssS)"

#98 DocMinus opened 2 years ago
0
How to read .mol files to calculate molecular descriptors using Mordred?

#97 lsvalenciac opened 3 years ago
1
3D features and other features not working with SMILES

#96 ky66 opened 3 years ago
2
Changed Update to Write

#95 stevenkbennett opened 3 years ago
0
demonstration server not working

#94 sibo opened 3 years ago
1
Error while calculating 3D descriptors: missing 3D coordinate (RNCS/RNCG/AtomicCharge/Propc/AtomicSurfaceArea)

#93 cartilage-ftw opened 3 years ago
9
Compatible conda modules missing form install.

#92 diegoenry opened 3 years ago
1
Can you provided a link to what these descriptors actually are?

#91 ErikCVik opened 3 years ago
2
Compatibility with latest networkx and pandas

#90 mkrompiec opened 3 years ago
3
mordred not working with pyinstaller

#89 mocho77 closed 4 years ago
1
specify networkx to use version 2.1.0 in setup.py

#88 ademidun opened 4 years ago
3
specify networkx to use version 2.1.0 in setup.py

#87 ademidun closed 4 years ago
1
specify networkx to use version 2.1.0 in setup.py

#86 ademidun closed 4 years ago
2
ImportError: cannot import name 'CalcPBF' from 'rdkit.Chem.rdMolDescriptors'

#85 ademidun opened 4 years ago
2
module 'networkx' has no attribute 'biconnected_component_subgraphs

#84 Shunsuke-1994 opened 4 years ago
3
Question: Searching and filtering mordred error/Missing values

#83 ravichas opened 4 years ago
13
Multiprocessing overloads cores

#82 nathanmlim opened 4 years ago
2
RuntimeWarning: overflow encountered in reduce

#81 DinosaurInSpace opened 4 years ago
5
Error in self tests

#80 breisfeld opened 4 years ago
13
How to read sdf files using mordred to generate molecular descriptors?

#79 EswarKalaga opened 4 years ago
2
Unintentional loop about calc.pandas

#78 hori1537 opened 4 years ago
0
RuntimeWarning: overflow encountered in reduce

#77 frozenarm opened 4 years ago
6
Python 2/3 inconsistency?

#76 simonbray closed 5 years ago
1
Installation DOWNGRADES a lot of packages

#75 gmseabra closed 5 years ago
5
list index error while using Mordred

#74 vaibhavadixit opened 5 years ago
2
Question: Calculate only Mordred descriptors contained in list of strings

#73 christophhillisch opened 5 years ago
6
global configuration

#72 philopon closed 5 years ago
1
Molecules rejected

#71 vjindyan opened 5 years ago
3
QM descriptors

#70 philopon opened 5 years ago
0
drop python2 support

#69 philopon opened 5 years ago
0
Unable to calculate a few hundred descriptors

#68 LewisJ142 closed 5 years ago
2
Sanitization error: Can't kekulize mol in some molecule

#67 philopon closed 5 years ago
0
preset flavor

#66 philopon closed 5 years ago
1
Calculator is running forever for one valid molecule

#65 shayakhmetov closed 5 years ago
2
IndexError in ReferenceMolecule

#64 philopon closed 5 years ago
0
AtomTypeEState indices empty instead zero

#63 tobigithub opened 5 years ago
5