Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / mordred-descriptor/mordred issues and pull requests

#112 - Add GitHub pages of the original docs

Pull Request - State: closed - Opened by JacksonBurns 12 months ago

#110 - Patch Release for Python 3.12

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

#109 - Community-Maintained Version of `mordred`

Issue - State: open - Opened by JacksonBurns over 1 year ago - 6 comments

#108 - Definition of Information Content descriptors

Issue - State: open - Opened by LIVazquezS over 1 year ago

#107 - descriptor calculation error module 'numpy' has no attribute 'float'

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

#106 - RuntimeError when using calc.pandas

Issue - State: open - Opened by alsalehf almost 2 years ago - 3 comments

#105 - Could not sanitize molecule ending on line 68

Issue - State: closed - Opened by xiaoboy185 about 2 years ago - 9 comments

#104 - Nan values for error in the descriptor calculations

Issue - State: open - Opened by RicardoMBorges about 2 years ago

#103 - MIssing atoms in bondi_radii dict for VdwVolumeABC

Issue - State: open - Opened by martinwk about 2 years ago

#100 - Deprecation Warning

Issue - State: open - Opened by Pantelispanka about 3 years ago - 2 comments

#99 - 3d descriptors from only atoms and coordinates

Issue - State: closed - Opened by proexcuse over 3 years ago - 6 comments

#96 - 3D features and other features not working with SMILES

Issue - State: open - Opened by ky66 almost 4 years ago - 2 comments

#95 - Changed Update to Write

Pull Request - State: open - Opened by stevenkbennett about 4 years ago

#94 - demonstration server not working

Issue - State: open - Opened by sibo about 4 years ago - 1 comment

#92 - Compatible conda modules missing form install.

Issue - State: open - Opened by diegoenry about 4 years ago - 1 comment

#91 - Can you provided a link to what these descriptors actually are?

Issue - State: open - Opened by ErikCVik about 4 years ago - 2 comments

#90 - Compatibility with latest networkx and pandas

Pull Request - State: open - Opened by mkrompiec about 4 years ago - 3 comments

#89 - mordred not working with pyinstaller

Issue - State: closed - Opened by mocho77 over 4 years ago - 1 comment

#88 - specify networkx to use version 2.1.0 in setup.py

Pull Request - State: open - Opened by ademidun almost 5 years ago - 3 comments

#87 - specify networkx to use version 2.1.0 in setup.py

Pull Request - State: closed - Opened by ademidun almost 5 years ago - 1 comment

#86 - specify networkx to use version 2.1.0 in setup.py

Pull Request - State: closed - Opened by ademidun almost 5 years ago - 2 comments

#85 - ImportError: cannot import name 'CalcPBF' from 'rdkit.Chem.rdMolDescriptors'

Issue - State: open - Opened by ademidun almost 5 years ago - 4 comments

#84 - module 'networkx' has no attribute 'biconnected_component_subgraphs

Issue - State: open - Opened by Shunsuke-1994 almost 5 years ago - 3 comments

#83 - Question: Searching and filtering mordred error/Missing values

Issue - State: open - Opened by ravichas almost 5 years ago - 13 comments

#82 - Multiprocessing overloads cores

Issue - State: open - Opened by nathanmlim about 5 years ago - 2 comments

#81 - RuntimeWarning: overflow encountered in reduce

Issue - State: open - Opened by DinosaurInSpace about 5 years ago - 5 comments

#80 - Error in self tests

Issue - State: open - Opened by breisfeld over 5 years ago - 13 comments

#79 - How to read sdf files using mordred to generate molecular descriptors?

Issue - State: open - Opened by EswarKalaga over 5 years ago - 2 comments

#78 - Unintentional loop about calc.pandas

Issue - State: open - Opened by hori1537 over 5 years ago

#77 - RuntimeWarning: overflow encountered in reduce

Issue - State: open - Opened by frozenarm over 5 years ago - 6 comments

#76 - Python 2/3 inconsistency?

Issue - State: closed - Opened by simonbray over 5 years ago - 1 comment
Labels: bug

#75 - Installation DOWNGRADES a lot of packages

Issue - State: closed - Opened by gmseabra over 5 years ago - 5 comments
Labels: enhancement

#74 - list index error while using Mordred

Issue - State: open - Opened by vaibhavadixit almost 6 years ago - 2 comments
Labels: question

#73 - Question: Calculate only Mordred descriptors contained in list of strings

Issue - State: open - Opened by christophhillisch almost 6 years ago - 6 comments
Labels: question

#72 - global configuration

Issue - State: closed - Opened by philopon almost 6 years ago - 1 comment
Labels: enhancement, consider, idea

#71 - Molecules rejected

Issue - State: open - Opened by vjindyan almost 6 years ago - 3 comments
Labels: question

#70 - QM descriptors

Issue - State: open - Opened by philopon almost 6 years ago
Labels: enhancement, descriptor

#69 - drop python2 support

Issue - State: open - Opened by philopon almost 6 years ago
Labels: enhancement

#68 - Unable to calculate a few hundred descriptors

Issue - State: closed - Opened by LewisJ142 almost 6 years ago - 2 comments

#67 - Sanitization error: Can't kekulize mol in some molecule

Issue - State: closed - Opened by philopon about 6 years ago
Labels: bug

#66 - preset flavor

Issue - State: closed - Opened by philopon over 6 years ago - 1 comment
Labels: enhancement

#65 - Calculator is running forever for one valid molecule

Issue - State: closed - Opened by shayakhmetov over 6 years ago - 2 comments
Labels: bug, enhancement

#64 - IndexError in ReferenceMolecule

Issue - State: closed - Opened by philopon over 6 years ago
Labels: bug

#63 - AtomTypeEState indices empty instead zero

Issue - State: open - Opened by tobigithub over 6 years ago - 5 comments
Labels: enhancement, consider

#62 - Counting convention for compound names

Issue - State: open - Opened by tobigithub over 6 years ago - 2 comments
Labels: enhancement

#61 - Hardening mordred software with PubChem SDF files

Issue - State: open - Opened by tobigithub over 6 years ago - 2 comments
Labels: enhancement, consider, idea

#60 - add SA descriptor

Pull Request - State: open - Opened by WhisperWind22 over 6 years ago - 2 comments

#59 - add QED descriptor

Pull Request - State: open - Opened by WhisperWind22 over 6 years ago

#58 - Example(document) occurs 404-not found error

Issue - State: closed - Opened by tanabata-kitajima over 6 years ago - 1 comment

#57 - added instructions for test of the install

Pull Request - State: closed - Opened by UnixJunkie over 6 years ago

#56 - maybe better doc

Pull Request - State: closed - Opened by UnixJunkie over 6 years ago - 2 comments

#55 - many columns are consistently empty

Issue - State: closed - Opened by UnixJunkie over 6 years ago - 8 comments

#54 - Don't output True/False in command line.

Issue - State: closed - Opened by philopon over 6 years ago
Labels: enhancement

#53 - replace missing value by average of the value (over all molecules for which it is not missing)

Issue - State: closed - Opened by UnixJunkie over 6 years ago - 5 comments
Labels: enhancement

#52 - rename to_json/from_json

Issue - State: open - Opened by philopon over 6 years ago
Labels: enhancement, consider

#51 - Default Calculator returns different number of features in 1.0.0 and 1.1.1

Issue - State: closed - Opened by shayakhmetov over 6 years ago - 2 comments
Labels: question

#50 - Feature/export molecular framework

Pull Request - State: open - Opened by philopon over 6 years ago

#49 - export molecular_framework subpackage

Issue - State: open - Opened by philopon over 6 years ago
Labels: enhancement

#48 - coroutine

Issue - State: closed - Opened by philopon over 6 years ago
Labels: consider

#47 - add issue template

Pull Request - State: closed - Opened by philopon over 6 years ago

#46 - fix dev versioning on CI

Pull Request - State: closed - Opened by philopon over 6 years ago - 1 comment

#45 - add get_descriptors_in_module

Pull Request - State: closed - Opened by philopon over 6 years ago - 1 comment

#44 - change default argument of get_descriptors_from_module

Issue - State: closed - Opened by philopon over 6 years ago
Labels: enhancement

#43 - RDF descriptor

Pull Request - State: open - Opened by philopon over 6 years ago
Labels: descriptor

#42 - CI on PR test

Pull Request - State: closed - Opened by hirotomo-moriwaki over 6 years ago - 2 comments

#41 - "OSError: [Errno 12] Cannot allocate memory" when running over files >700Kb

Issue - State: closed - Opened by garcia-nacho over 6 years ago - 6 comments
Labels: bug

#40 - SM1_A, SM1_D

Issue - State: closed - Opened by WhisperWind22 over 6 years ago - 2 comments

#39 - warning when constructing trivial descriptor

Issue - State: open - Opened by philopon over 6 years ago
Labels: consider

#38 - versioning descriptor

Issue - State: closed - Opened by philopon almost 7 years ago - 1 comment
Labels: enhancement

#37 - add test to check __slot__ is defined

Pull Request - State: closed - Opened by philopon almost 7 years ago

#36 - fix CI on PR

Pull Request - State: closed - Opened by hirotomo-moriwaki almost 7 years ago

#35 - fix CI on PR

Pull Request - State: closed - Opened by hirotomo-moriwaki almost 7 years ago

#34 - fix PR

Pull Request - State: closed - Opened by philopon almost 7 years ago - 4 comments

#33 - PBF

Pull Request - State: closed - Opened by WhisperWind22 almost 7 years ago - 7 comments
Labels: descriptor

#32 - SP3A2C

Pull Request - State: open - Opened by WhisperWind22 almost 7 years ago
Labels: descriptor

#31 - PBF and SP3A2C

Pull Request - State: closed - Opened by WhisperWind22 almost 7 years ago - 2 comments
Labels: descriptor

#30 - LogP descriptor

Issue - State: open - Opened by philopon almost 7 years ago
Labels: descriptor

#29 - travis.ci is broken

Issue - State: closed - Opened by philopon almost 7 years ago - 1 comment

#28 - Add FractionCSP3, LogS and HeteroAtomsCount

Pull Request - State: closed - Opened by WhisperWind22 almost 7 years ago - 11 comments
Labels: descriptor

#27 - Add 2 descriptors

Pull Request - State: closed - Opened by WhisperWind22 almost 7 years ago
Labels: descriptor

#26 - Wiener Polarity Index

Issue - State: open - Opened by philopon about 7 years ago
Labels: descriptor

#25 - scikit-learn interface

Issue - State: closed - Opened by philopon about 7 years ago
Labels: enhancement

#24 - Descriptor coverage

Issue - State: closed - Opened by rgerkin over 7 years ago - 3 comments

#23 - add command line example in README.md

Issue - State: closed - Opened by philopon over 7 years ago - 1 comment

#22 - [3D] GETAWAY

Issue - State: closed - Opened by philopon over 7 years ago - 1 comment
Labels: descriptor

#21 - lose indices of DataFrame in Calculator.padas

Issue - State: closed - Opened by philopon over 7 years ago - 1 comment

#20 - check type in Calculator

Issue - State: closed - Opened by philopon over 7 years ago

#19 - examples

Issue - State: closed - Opened by philopon over 7 years ago - 1 comment

#18 - mypy

Issue - State: closed - Opened by philopon over 7 years ago

#17 - json dump/load

Issue - State: closed - Opened by philopon over 7 years ago

#16 - How to handle unacceptable SMILEs?

Issue - State: closed - Opened by RunshengSong almost 8 years ago - 1 comment
Labels: question

#15 - split backend

Issue - State: open - Opened by philopon almost 8 years ago
Labels: consider, idea

#14 - [3D] WHIM

Issue - State: open - Opened by philopon over 8 years ago
Labels: descriptor

#13 - [3D] RDF

Issue - State: open - Opened by philopon over 8 years ago
Labels: descriptor