jensengroup xyz2mol issues

jensengroup / xyz2mol

Converts an xyz file to an RDKit mol object

MIT License

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issues

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So what if i dont know the charges

#43 Ltwicke opened 1 month ago
6
provide a light update of the README.md

#42 nbehrnd opened 7 months ago
0
Comparison with OpenBabel?

#41 ameya98 opened 1 year ago
0
sdf file is empty while converting from xyz file

#40 brunocalcada opened 1 year ago
12
Update requirements.txt

#39 nbehrnd opened 1 year ago
0
Propyl radical gives empty list of molecules

#38 steinmig opened 1 year ago
4
how does this relate to rdkit.Chem.rdmolfiles.MolFromXYZBlock and rdkit.Chem.rdmolfiles.MolFromXYZFile ?

#37 UnixJunkie closed 1 year ago
1
Convert xyz file with several structures in it (different molecules or same molecule, conformers)

#36 stnrl opened 2 years ago
2
reference to the presentation of xyz2mol

#35 nbehrnd opened 2 years ago
1
atomic valence of O atom inconsistent with RDkit

#34 XinChenQC opened 2 years ago
2
Fix Issue #22

#33 RMeli closed 1 year ago
1
Add UserWarning for incorrect charge?

#32 RMeli closed 1 year ago
0
Parsing nciatlas geometries

#31 ljmartin opened 2 years ago
1
NameError: name 'defaultdict' is not defined

#30 urmaspitsi closed 2 years ago
5
Funct read_xyz_file expanded

#29 ffmulks opened 2 years ago
0
Removed defaultdict import

#28 ffmulks closed 2 years ago
0
typo?

#27 mkrompiec closed 2 years ago
2
Valence greater than 4

#26 Ahmadrezauf closed 3 years ago
1
penalize charged atoms

#25 diogomart opened 3 years ago
0
pre-commit, setup and args setup

#24 charnley opened 3 years ago
0
Release on conda

#23 hadim closed 2 years ago
25
`--sdf` argument

#22 BJWiley233 opened 3 years ago
1
Failure for Ruthenium complexes

#21 akalikadien closed 4 years ago
2
Exceptionally long runtime for a few organic structures from materials project

#20 NiklasGebauer closed 4 years ago
7
'charge_OK' referenced before assignment

#19 peterbjorgensen closed 4 years ago
1
Problem with assignment of charges

#18 finrodfelagund13 closed 4 years ago
4
missing support for boron atoms

#17 chstem closed 4 years ago
1
Stranger case when convert xyz file to mol

#16 linhlpv closed 4 years ago
5
Purpose of 1.3 multiplier in checking covalent bonds

#15 ljmartin closed 4 years ago
2
Conversion takes too much time for some molecules

#14 n-yoshikawa closed 5 years ago
4
Failed to return the radical smiles at alpha-C (Second Issue)

#13 lqcata closed 5 years ago
2
Testing and linting

#12 charnley closed 4 years ago
0
Failed to return the radical smiles at alpha-C

#11 lqcata closed 5 years ago
3
AttributeError: 'module' object has no attribute 'DetectBondStereochemistry'

#10 lqcata closed 5 years ago
3
How the conjugated bonds of benzene ring are represented?

#9 xiongzhp closed 5 years ago
1
segmentation fault of RDkit Get3DDistanceMatrix()

#8 TermeHansen closed 5 years ago
3
folding out list of iterator, can give memory errors

#7 TermeHansen closed 5 years ago
1
About anonical hack

#6 geekinglcq closed 5 years ago
1
does this code need hydrogens to be present ?

#5 kemaeleon closed 6 years ago
1
Update xyz2mol.py

#4 koerstz closed 6 years ago
1
pypi and travis tests

#3 charnley closed 4 years ago
1
fixed exploring all bond orders with differents starting atom

#2 carlosdearmasm closed 6 years ago
0
Boost.Python.ArgumentError in SetFormalCharge function

#1 qjornet closed 6 years ago
3