ecrl/padelpy

Issues

• Not able to fingerprint some SMILES

  #58 opened 5 months ago by liberty-1776
  0

• Error：UnicodeDecodeError: 'utf-8' codec can't decode byte 0xd4 in position 1: invalid continuation byte

  #57 opened 7 months ago by LeonSakura
  0

• Fingerprint calculation limited to 99 compounds

  #56 opened 7 months ago by debnathk
  0

• Java JRE 6+ not found (required for PaDEL-Descriptor)

  #55 opened 9 months ago by BuiQuocDung1991
  0

• Calculation of E-State Fingerprints

  #54 opened 9 months ago by C-Omkar
  0

• RuntimeError on generating descriptors

  #51 opened 10 months ago by sumone-compbio
  1

• Padelpy broken on Python 3.12

  #50 opened 10 months ago by meowcat
  1

• how to calculate individual descriptors; supplying descriptors.xml file

  #52 opened 10 months ago by merritjm
  1

• padepy stops calculating descriptors from .smi files

  #49 opened a year ago by totocotonio1
  4

• padelpy hangs with specific peptide sequence

  #45 opened a year ago by merritjm
  2

• Padelpy generating fingerprints in random order

  #41 opened a year ago by AnjaliSetiya
  2

• wrapper conflict with parallel processing

  #46 opened a year ago by pikakolendo02
  4

• Padelpy GPU version?

  #36 opened 2 years ago by AnjaliSetiya
  4

• Calculate MACCS and PUBCHEM Fingerprints Together

  #44 opened 2 years ago by REMUU
  1

• Padeldescriptor fails to return descriptors for .smi file

  #40 opened 2 years ago by dugerij
  0

• Inconsistent descriptors values for same SMILES.

  #29 opened 3 years ago by dinabandhu50
  4

• when calculate descriptors from smiles, an error occured.

  #9 opened 5 years ago by kexul
  9

• Convert to 3D is broken?

  #34 opened 3 years ago by naeemmrz
  2

• file with .sdf of MOFs failed to calculate fingerprint and descriptors by Padelpy (verasion 0.1.11)

  #37 opened 2 years ago by shenglisa
  2

• KlekotaRoth descriptor run is not finishing

  #31 opened 2 years ago by brendaferrari
  1

• Doubt about command-line wrapper function padeldescriptor

  #30 opened 3 years ago by denisnpg
  1

• padeldescriptor returns no output

  #26 opened 3 years ago by naeemmrz
  1

• other fingerprints

  #24 opened 3 years ago by taeoowl
  3

• Prevent Padel Splash Image from Loading

  #14 opened 3 years ago by skolmar
  1

• Can not apply with .smi file (~4000 cps)

  #25 opened 3 years ago by tieulongphan8995
  1

• Descriptors not returned in the same order as the input molecules

  #20 opened 3 years ago by sebastiandro
  1

• Unexpected keyword argument 'usefilenamesasmolname'

  #17 opened 4 years ago by mehr-licht
  1

• Enabling multithreading

  #15 opened 4 years ago by katasanirohith
  2

• Problem when calculate descriptors from smiles by using csv

  #11 opened 4 years ago by sophiameerkat
  3

• Buprenorphine SMILES

  #12 opened 4 years ago by dpasin
  4

• RuntimeError: PaDEL-Descriptor encountered an error: GLib-GIO-Message: 08:11:00.494: Using the 'memory' GSettings backend. Your settings will not be saved or shared with other applications.

  #10 opened 5 years ago by highdxy
  2