oddt/oddt

Issues

• manually defining atomic charges

  #178 opened a month ago by bobbypaton
  0

• Descriptors calculation with PLEC

  #177 opened a month ago by andregiuseppecavalli
  0

• AttributeError: module 'openbabel.openbabel' has no attribute 'OBElementTable'

  #172 opened 10 months ago by nickyoungforu
  1

• simple scoring example

  #150 opened 3 years ago by PatWalters
  3

• Problem reproducing PLEC fingerprint on pickled molecule

  #140 opened 3 years ago by luponzo86
  8

• Question about retrain your model on PDBbind-2016 by modifying the 'act' column

  #176 opened 8 months ago by RJ-Li
  0

• for mol in ligands: TypeError: 'NoneType' object is not iterable

  #175 opened 8 months ago by RJ-Li
  0

• rf = RFScore() TypeError: 'module' object is not callable

  #174 opened 8 months ago by SanFran-Me
  2

• toolkit not being recognised

  #173 opened 9 months ago by tdudgeon
  0

• Docking Issues Between MacOS and Windows

  #171 opened a year ago by tlint101
  1

• you have a mol2 parser in there?

  #170 opened a year ago by UnixJunkie
  3

• pip installation failed -

  #169 opened a year ago by dansteiert
  0

• TypeError: in method 'new_OBMol'

  #165 opened 2 years ago by ichxw
  2

• oodt syntax error

  #168 opened a year ago by priyanshu687
  1

• Training scoring functions and updated version of PDBBind

  #167 opened a year ago by Tonylac77
  2

• RDKIT molecule

  #166 opened a year ago by silviamenin
  1

• Installing oddt from poetry is not possible

  #164 opened 2 years ago by ElricleNecro
  3

• PIP distribution does not correspond to github version

  #163 opened 2 years ago by juliaLopanskaia
  1

• failure in completing

  #161 opened 2 years ago by parkc23
  4

• Protein structure used does not change when using autodock_vina_descriptor.build()

  #162 opened 2 years ago by OliverT1
  0

• Please do not install tests into the 'test' directory

  #160 opened 2 years ago by yurivict
  0

• Ring normal vector is calculated incorrectly in pip package

  #158 opened 2 years ago by vtarasv
  1

• Could there be a new release?

  #156 opened 3 years ago by tdudgeon
  2

• Calculating PLEC by bypassing completely OpenBabel

  #155 opened 3 years ago by tevang
  6

• score discrepancies

  #154 opened 3 years ago by michelsanner
  4

• Protein-ligand PDB

  #117 opened 3 years ago by haroldgrosjean
  2

• Field name issue

  #116 opened 3 years ago by XiaochangLiu-UoE
  2

• oddt start

  #143 opened 3 years ago by amorim89
  3

• FIle not found on windows

  #139 opened 3 years ago by gsabbih6
  1

• PLEC calculation is very slow

  #151 opened 3 years ago by Sowmya-R-Krishnan
  2

• Pass arguments to SDF reader in RDKit

  #144 opened 4 years ago by mwojcikowski
  0

• Output ligands and protein shown not bound

  #142 opened 4 years ago by parkc23
  2

• filename error

  #131 opened 4 years ago by dagarshali
  1

• PLEC fingerprint: how to trace bits back to parent substructures

  #118 opened 4 years ago by luponzo86
  2

• Docked geometry messed up

  #108 opened 4 years ago by eventfulsean
  17

• error_Loky-backed parallel loops

  #132 opened 4 years ago by parkc23
  3

• hydrogen/halogen bond interaction angle torlerance enquiry

  #128 opened 4 years ago by XiaochangLiu-UoE
  2

• oddt install also installs additional package tests

  #126 opened 4 years ago by stroykova
  0

• Incompatible electroshape FPs going from 0.5 to 0.7

  #122 opened 4 years ago by ValeryPolyakov
  14

• Use flexible docking outputs from Vina

  #121 opened 4 years ago by eventfulsean
  1

• Error reading rdkit's ROMol object for PLEC

  #120 opened 4 years ago by dagarshali
  1

• conda-forge package

  #112 opened 4 years ago by hadim
  5

• Published ODDT version 0.6 declares it's version as 0.5

  #98 opened 4 years ago by katiesandford
  1

• Cannot recognize resid and resname of pdb file

  #110 opened 5 years ago by tongjh994
  2

• problem of atom charges in protein PDB files

  #107 opened 5 years ago by yangkimm
  6

• oddt.toolkit.readfile in 'sdf' format does not properly close sdf files

  #100 opened 5 years ago by ValeryPolyakov
  4

• Append mode for oddt.toolkits.rdk.Outputfile(format, filename, overwrite=False)

  #105 opened 5 years ago by ValeryPolyakov
  5

• shape of RDKit 3D molecule

  #102 opened 5 years ago by ValeryPolyakov
  2

• Error when calculating PLECs

  #101 opened 5 years ago by ValeryPolyakov
  3

• AttributeError: 'generator' object has no attribute 'next'

  #99 opened 5 years ago by ValeryPolyakov
  2