Ecosyste.ms: Issues

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

GitHub / oddt/oddt issues and pull requests

#180 - import error in `oddt.surface`

Issue - State: open - Opened by oopstom 2 months ago

#179 - TypeError: iteration over a 0-d array

Issue - State: open - Opened by jpgcorreia 3 months ago

#178 - manually defining atomic charges

Issue - State: open - Opened by bobbypaton 6 months ago

#177 - Descriptors calculation with PLEC

Issue - State: closed - Opened by andregiuseppecavalli 10 months ago

#174 - rf = RFScore() TypeError: 'module' object is not callable

Issue - State: open - Opened by SanFran-Me about 1 year ago - 2 comments

#173 - toolkit not being recognised

Issue - State: open - Opened by tdudgeon about 1 year ago

#171 - Docking Issues Between MacOS and Windows

Issue - State: closed - Opened by excel101 over 1 year ago - 1 comment

#170 - you have a mol2 parser in there?

Issue - State: closed - Opened by UnixJunkie over 1 year ago - 3 comments

#169 - pip installation failed -

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

#168 - oodt syntax error

Issue - State: open - Opened by priyanshu687 almost 2 years ago - 1 comment

#167 - Training scoring functions and updated version of PDBBind

Issue - State: open - Opened by Tonylac77 almost 2 years ago - 2 comments

#166 - RDKIT molecule

Issue - State: open - Opened by silviamenin almost 2 years ago - 1 comment

#165 - TypeError: in method 'new_OBMol'

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

#164 - Installing oddt from poetry is not possible

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

#163 - PIP distribution does not correspond to github version

Issue - State: open - Opened by juliaLopanskaia about 2 years ago - 1 comment

#161 - failure in completing

Issue - State: open - Opened by parkc23 over 2 years ago - 4 comments

#160 - Please do not install tests into the 'test' directory

Issue - State: open - Opened by yurivict over 2 years ago

#159 - README.md updated

Pull Request - State: closed - Opened by yours-truly-rshi almost 3 years ago - 1 comment

#158 - Ring normal vector is calculated incorrectly in pip package

Issue - State: closed - Opened by vtarasv almost 3 years ago - 1 comment

#157 - Cleanup dates and contact info for 0.8 release

Pull Request - State: open - Opened by mwojcikowski almost 3 years ago

#156 - Could there be a new release?

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

#155 - Calculating PLEC by bypassing completely OpenBabel

Issue - State: open - Opened by tevang over 3 years ago - 6 comments

#154 - score discrepancies

Issue - State: open - Opened by michelsanner over 3 years ago - 4 comments

#153 - Obtain temporary directory with tempfile module. Fixes #139

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

#152 - Revert back to mol2 for pickling molecules in OB. Fixes #140

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

#151 - PLEC calculation is very slow

Issue - State: closed - Opened by Sowmya-R-Krishnan over 3 years ago - 2 comments

#150 - simple scoring example

Issue - State: closed - Opened by PatWalters almost 4 years ago - 3 comments

#149 - Set up CI with Azure Pipelines

Pull Request - State: closed - Opened by mwojcikowski almost 4 years ago

#148 - Bugfix/ring vector

Pull Request - State: closed - Opened by mwojcikowski almost 4 years ago

#147 - Bugfix/halogenbond

Pull Request - State: closed - Opened by mwojcikowski almost 4 years ago

#146 - Feature/improve pication

Pull Request - State: closed - Opened by mwojcikowski about 4 years ago

#145 - Pass kwargs to RDKit functions of reading/writing

Pull Request - State: closed - Opened by mwojcikowski about 4 years ago

#144 - Pass arguments to SDF reader in RDKit

Issue - State: closed - Opened by mwojcikowski about 4 years ago

#143 - oddt start

Issue - State: closed - Opened by amorim89 about 4 years ago - 3 comments

#142 - Output ligands and protein shown not bound

Issue - State: closed - Opened by parkc23 about 4 years ago - 2 comments

#141 - Exact interactions

Pull Request - State: closed - Opened by mwojcikowski about 4 years ago - 4 comments

#140 - Problem reproducing PLEC fingerprint on pickled molecule

Issue - State: closed - Opened by luponzo86 about 4 years ago - 8 comments

#139 - FIle not found on windows

Issue - State: closed - Opened by gsabbih6 about 4 years ago - 1 comment

#138 - Create nikatsutskiridze1

Pull Request - State: closed - Opened by nikatsutskiridze1 over 4 years ago

#137 - Implement molecular shingles

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago

#136 - Better pattern for "isminus" and dont skip tests

Pull Request - State: closed - Opened by marta-sd over 4 years ago

#135 - Feature/py38 comaptibility

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago

#134 - Use modern requirements

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago

#133 - WIP: MinHash implementation for fingerprints

Pull Request - State: closed - Opened by marta-sd over 4 years ago

#132 - error_Loky-backed parallel loops

Issue - State: closed - Opened by parkc23 over 4 years ago - 3 comments

#131 - filename error

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

#130 - Bugfix/minimal requirements tests

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago

#129 - Determine the base angle using atoms hybridization

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago - 2 comments

#128 - hydrogen/halogen bond interaction angle torlerance enquiry

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

#127 - #126 exclude tests folder from package installation

Pull Request - State: closed - Opened by stroykova over 4 years ago - 1 comment

#126 - oddt install also installs additional package tests

Issue - State: closed - Opened by stroykova over 4 years ago

#124 - Feature/input checks

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago

#123 - bugfix: bits_info mismatch, see #119

Pull Request - State: closed - Opened by luponzo86 over 4 years ago - 1 comment

#122 - Incompatible electroshape FPs going from 0.5 to 0.7

Issue - State: closed - Opened by ValeryPolyakov over 4 years ago - 14 comments

#121 - Use flexible docking outputs from Vina

Issue - State: open - Opened by eventfulsean over 4 years ago - 1 comment

#120 - Error reading rdkit's ROMol object for PLEC

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

#119 - Add option to generate bits info for PLEC fingerprints

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago - 8 comments

#118 - PLEC fingerprint: how to trace bits back to parent substructures

Issue - State: closed - Opened by luponzo86 over 4 years ago - 2 comments

#117 - Protein-ligand PDB

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

#116 - Field name issue

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

#115 - Fix for not symmetric similarity_SPLIF

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago

#114 - Fix wrong matching and calculating similarity_SPLIF

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago

#113 - Fix potential overflow error on Windows (int > C long)

Pull Request - State: closed - Opened by mwojcikowski over 4 years ago

#112 - conda-forge package

Issue - State: closed - Opened by hadim over 4 years ago - 5 comments

#111 - Openbabel 3.0 support

Pull Request - State: closed - Opened by mwojcikowski about 5 years ago

#110 - Cannot recognize resid and resname of pdb file

Issue - State: closed - Opened by tongjh994 about 5 years ago - 2 comments

#109 - Fix travis builds

Pull Request - State: closed - Opened by mwojcikowski about 5 years ago

#108 - Docked geometry messed up

Issue - State: closed - Opened by eventfulsean about 5 years ago - 17 comments

#107 - problem of atom charges in protein PDB files

Issue - State: open - Opened by yangkimm about 5 years ago - 6 comments

#106 - Bump scipy and numpy requirements. Add Py3.5 minimal req test

Pull Request - State: closed - Opened by mwojcikowski over 5 years ago

#104 - Adjust minimal requirements

Pull Request - State: closed - Opened by mwojcikowski over 5 years ago

#103 - Optimize multiple files opening in RDKit

Pull Request - State: closed - Opened by mwojcikowski over 5 years ago

#102 - shape of RDKit 3D molecule

Issue - State: closed - Opened by ValeryPolyakov over 5 years ago - 2 comments

#101 - Error when calculating PLECs

Issue - State: closed - Opened by ValeryPolyakov over 5 years ago - 3 comments

#100 - oddt.toolkit.readfile in 'sdf' format does not properly close sdf files

Issue - State: closed - Opened by ValeryPolyakov over 5 years ago - 4 comments

#99 - AttributeError: 'generator' object has no attribute 'next'

Issue - State: closed - Opened by ValeryPolyakov over 5 years ago - 2 comments

#98 - Published ODDT version 0.6 declares it's version as 0.5

Issue - State: closed - Opened by katiesandford over 5 years ago - 1 comment

#97 - apb/mcmc

Pull Request - State: open - Opened by banan314 over 5 years ago

#96 - apb/flexibility-rigidity-score

Pull Request - State: open - Opened by mkukielka over 5 years ago

#94 - Add the QuickVina docking engine

Issue - State: closed - Opened by diallobakary4 over 5 years ago - 2 comments

#93 - Fix Windows problems with OB

Pull Request - State: closed - Opened by mwojcikowski almost 6 years ago - 2 comments

#92 - Docking engine %s was not implemented in ODDT

Issue - State: closed - Opened by aminemosbah almost 6 years ago - 20 comments

#91 - 4 to 6 bug fix

Pull Request - State: closed - Opened by dangthatsright almost 6 years ago - 1 comment

#90 - docking tool implementation in oddt

Issue - State: closed - Opened by aminemosbah almost 6 years ago

#89 - pip failed to install

Issue - State: closed - Opened by francoep about 6 years ago - 7 comments

#88 - Update docs

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

#87 - documentation may need updating

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

#86 - Update `ring_dict` with "resnum" + bugfix

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

#84 - Fix Vina VS tests

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

#83 - Accommodate new RDKit

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

#82 - Import RDKit fixer to ODDT

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

#81 - Segmentation fault (core dumped)

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