ecrl/padelpy issues and pull requests

#59 - Typos in Doc Readme for padeldescription arguments

Issue - State: open - Opened by Genereux-akotenou about 2 months ago

#58 - Not able to fingerprint some SMILES

Issue - State: open - Opened by liberty-1776 6 months ago

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

Issue - State: open - Opened by LeonSakura 7 months ago

#56 - Fingerprint calculation limited to 99 compounds

Issue - State: open - Opened by debnathk 8 months ago

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

Issue - State: open - Opened by BuiQuocDung1991 9 months ago

#54 - Calculation of E-State Fingerprints

Issue - State: open - Opened by C-Omkar 10 months ago

#53 - Fix Incompatibility with Python 3.12

Pull Request - State: closed - Opened by JacksonBurns 11 months ago - 2 comments

#52 - how to calculate individual descriptors; supplying descriptors.xml file

Issue - State: closed - Opened by merritjm 11 months ago - 1 comment

#51 - RuntimeError on generating descriptors

Issue - State: open - Opened by sumone-compbio 11 months ago - 1 comment

#50 - Padelpy broken on Python 3.12

Issue - State: closed - Opened by meowcat 12 months ago - 1 comment

#49 - padepy stops calculating descriptors from .smi files

Issue - State: closed - Opened by totocotonio1 about 1 year ago - 4 comments

#48 - Update install method, update unit tests

Pull Request - State: closed - Opened by tjkessler about 1 year ago

#47 - Add random number in filename

Pull Request - State: closed - Opened by pikakolendo02 over 1 year ago - 2 comments

#46 - wrapper conflict with parallel processing

Issue - State: closed - Opened by pikakolendo02 over 1 year ago - 4 comments
Labels: bug, enhancement

#45 - padelpy hangs with specific peptide sequence

Issue - State: open - Opened by merritjm over 1 year ago - 2 comments

#44 - Calculate MACCS and PUBCHEM Fingerprints Together

Issue - State: closed - Opened by REMUU almost 2 years ago - 1 comment

#43 - Wrapper function now defaults to retaining compound order

Pull Request - State: closed - Opened by tjkessler almost 2 years ago

#42 - Update dev branch

Pull Request - State: closed - Opened by tjkessler almost 2 years ago

#41 - Padelpy generating fingerprints in random order

Issue - State: closed - Opened by AnjaliSetiya almost 2 years ago - 2 comments

#40 - Padeldescriptor fails to return descriptors for .smi file

Issue - State: closed - Opened by dugerij almost 2 years ago

#39 - Update Dev branch

Pull Request - State: closed - Opened by tjkessler about 2 years ago

#38 - Added "threads" argument to from_smiles function

Pull Request - State: closed - Opened by dinabandhu50 about 2 years ago

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

Issue - State: open - Opened by shenglisa about 2 years ago - 2 comments
Labels: bug, help wanted

#36 - Padelpy GPU version?

Issue - State: open - Opened by AnjaliSetiya over 2 years ago - 4 comments
Labels: enhancement, help wanted

#35 - Add option to control running time per molecule

Pull Request - State: closed - Opened by FanwangM over 2 years ago

#34 - Convert to 3D is broken?

Issue - State: open - Opened by naeemmrz over 2 years ago - 2 comments
Labels: bug, help wanted

#33 - Clean up unnecessary files after keyboard interrupt

Pull Request - State: closed - Opened by maclandrol almost 3 years ago - 3 comments
Labels: enhancement, good first issue

#32 - Add support of SDF file

Pull Request - State: closed - Opened by FanwangM almost 3 years ago - 4 comments
Labels: enhancement

#31 - KlekotaRoth descriptor run is not finishing

Issue - State: closed - Opened by brendaferrari about 3 years ago - 1 comment

#30 - Doubt about command-line wrapper function padeldescriptor

Issue - State: closed - Opened by denisnpg about 3 years ago - 1 comment

#29 - Inconsistent descriptors values for same SMILES.

Issue - State: open - Opened by dinabandhu50 about 3 years ago - 4 comments

#28 - Merge to dev branch

Pull Request - State: closed - Opened by tjkessler about 3 years ago

#27 - Update wrapper.py

Pull Request - State: closed - Opened by dinabandhu50 about 3 years ago - 3 comments
Labels: enhancement

#26 - padeldescriptor returns no output

Issue - State: closed - Opened by naeemmrz about 3 years ago - 1 comment
Labels: bug

#25 - Can not apply with .smi file (~4000 cps)

Issue - State: closed - Opened by tieulongphan8995 over 3 years ago - 1 comment

#24 - other fingerprints

Issue - State: closed - Opened by taeoowl over 3 years ago - 3 comments
Labels: bug, enhancement, help wanted

#23 - Version bump: 0.1.8 -> 0.1.9

Pull Request - State: closed - Opened by tjkessler over 3 years ago

#22 - Update to dev branch

Pull Request - State: closed - Opened by tjkessler over 3 years ago

#21 - from_smiles descriptors are returned in the same order as input SMILES

Pull Request - State: closed - Opened by sebastiandro over 3 years ago - 1 comment
Labels: enhancement

#20 - Descriptors not returned in the same order as the input molecules

Issue - State: closed - Opened by sebastiandro over 3 years ago - 1 comment

#19 - Update dev with master changes

Pull Request - State: closed - Opened by tjkessler over 3 years ago

#18 - FIX/Unexpected_keyword_argument_'usefilenamesasmolname'

Pull Request - State: closed - Opened by mehr-licht over 3 years ago

#17 - Unexpected keyword argument 'usefilenamesasmolname'

Issue - State: closed - Opened by mehr-licht over 3 years ago - 1 comment

#16 - Release 0.1.8

Pull Request - State: closed - Opened by tjkessler over 3 years ago
Labels: enhancement

#15 - Enabling multithreading

Issue - State: closed - Opened by katasanirohith over 3 years ago - 2 comments
Labels: enhancement

#14 - Prevent Padel Splash Image from Loading

Issue - State: closed - Opened by skolmar about 4 years ago - 1 comment
Labels: enhancement, help wanted, question

#13 - Error handling for PaDEL-Descriptor not returning any calculated values

Pull Request - State: closed - Opened by tjkessler over 4 years ago
Labels: bug, documentation

#12 - Buprenorphine SMILES

Issue - State: closed - Opened by dpasin over 4 years ago - 4 comments

#11 - Problem when calculate descriptors from smiles by using csv

Issue - State: closed - Opened by sophiameerkat over 4 years ago - 3 comments

#10 - 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.

Issue - State: closed - Opened by highdxy over 4 years ago - 2 comments

GitHub / ecrl/padelpy issues and pull requests