Ecosyste.ms: Issues

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

GitHub / ccsb-scripps/AutoDock-Vina issues and pull requests

#145 - Batch overwrite

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

#144 - Ligand converting with hydration adding bad bonds

Issue - State: closed - Opened by tanzibin108 almost 2 years ago - 1 comment

#143 - Missing --log option

Issue - State: closed - Opened by sdevita7 almost 2 years ago - 1 comment

#142 - Ligand convert problem

Issue - State: closed - Opened by lh12565 almost 2 years ago - 3 comments

#141 - Get error while opening protein files

Issue - State: closed - Opened by MrDizzy13 almost 2 years ago - 4 comments

#140 - Autogrid4 maps error when some ligands do not contain OA or HD atom types

Issue - State: closed - Opened by isilkajun almost 2 years ago - 9 comments

#139 - add swig exception for pdbqt_parse_error

Pull Request - State: closed - Opened by shazj99 almost 2 years ago - 1 comment

#138 - Batch overwrite

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

#137 - output message hiding

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

#136 - issue installing vina with pip into conda environment

Issue - State: closed - Opened by meservey about 2 years ago - 3 comments

#131 - Problems about docking As atoms

Issue - State: closed - Opened by Panzer-vor-08 about 2 years ago - 7 comments

#130 - How to fix the 'Error: could not open "1.pdbqt" for reading.'

Issue - State: closed - Opened by firesky123 about 2 years ago - 2 comments

#129 - How can I get log file in 1.2.x version

Issue - State: closed - Opened by firesky123 about 2 years ago - 3 comments

#127 - 1.2.3 installers for Mac and Linux are not archives

Issue - State: closed - Opened by mishaguy about 2 years ago - 12 comments

#126 - Sorry, there are no Gasteiger parameters available for atom 6hn3:A:SEC46:SE

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

#125 - Question: Units convert from ESU to SI, how to calculate constant 332.06363?

Issue - State: closed - Opened by zhongxiang117 about 2 years ago - 3 comments

#124 - Build x86_64 and aarch64 Python wheels for Linux

Pull Request - State: closed - Opened by martin-g about 2 years ago - 3 comments

#123 - Add CI step for building vina for Linux ARM64

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

#122 - [question] The affinity value is too low or too high

Issue - State: closed - Opened by Dr-Yi-Li about 2 years ago - 10 comments

#121 - Constraint docking support?

Issue - State: closed - Opened by luwei0917 about 2 years ago - 1 comment

#120 - [Question] Is ARM64 supported ?

Issue - State: closed - Opened by gancho-ivanov about 2 years ago - 6 comments

#119 - Different result when running mk_prepare_ligand.py

Issue - State: closed - Opened by jiayuanz3 about 2 years ago - 3 comments

#118 - Added ability to only link static Boost libraries.

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

#117 - H-bonds

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

#116 - Windows version not working

Issue - State: closed - Opened by YuHsienLin over 2 years ago - 3 comments

#115 - ERROR: The receptor or affinity maps must be specified

Issue - State: closed - Opened by MarcAmil30 over 2 years ago - 1 comment

#114 - Result difference

Issue - State: closed - Opened by Jooyun1983 over 2 years ago - 1 comment

#113 - Missing files from docking example

Issue - State: closed - Opened by misterbrandonwalker over 2 years ago - 1 comment

#112 - Question: error on ligand is outside the grid box

Issue - State: open - Opened by mosizei over 2 years ago - 23 comments
Labels: question

#111 - Autodock4Zn tutorial

Issue - State: closed - Opened by Jameel9 over 2 years ago - 5 comments

#110 - python script example error

Issue - State: closed - Opened by ydzdfci over 2 years ago - 1 comment

#109 - bug in prepare_receptor4.py: -e flag does not have any effect

Issue - State: closed - Opened by rczerminski-valo over 2 years ago - 2 comments

#108 - Mg ions in a polymerase

Issue - State: open - Opened by Jameel9 over 2 years ago - 4 comments

#107 - converting pdbqt files back to sdf/mol2

Issue - State: closed - Opened by ccbiozhaw over 2 years ago - 3 comments

#105 - Flexible docking tutorial : no HD map file after autogrid4

Issue - State: closed - Opened by mandar5335 over 2 years ago - 4 comments

#103 - Incorporate Smina's ability to incorporate custom scoring functions

Issue - State: open - Opened by DarthSaddest over 2 years ago - 1 comment

#100 - Add exception PDBQT_PARSE_ERROR for python

Pull Request - State: closed - Opened by SSSSSimon over 2 years ago - 1 comment

#98 - Exhaustibility, box size, and consistency

Issue - State: closed - Opened by DarthSaddest over 2 years ago - 3 comments

#96 - python support for Mac m1

Issue - State: open - Opened by hnisonoff over 2 years ago - 1 comment

#95 - Conformations and Docking

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

#91 - Grid spacing when using Vina

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

#89 - using --batch option to dock several hundred molecules

Issue - State: closed - Opened by sajad-stack over 2 years ago - 2 comments

#88 - Fix conda check

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

#87 - Fix Vina(..) arguments in vina_cli.py

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

#85 - Error when try install with pip command

Issue - State: open - Opened by deeplearchem over 2 years ago - 1 comment

#84 - compile in macOS chip M1

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

#82 - Hydrated Docking - Dry.py error

Issue - State: open - Opened by jfair32 over 2 years ago - 5 comments

#78 - Rigid receptor tutorial - different to solutions

Issue - State: open - Opened by JosephPParker over 2 years ago - 1 comment

#77 - Vina API multiple ligand docking, showing no conformation generation

Issue - State: open - Opened by SynchronyML over 2 years ago - 1 comment
Labels: question

#74 - Failed to load grid map - python script

Issue - State: closed - Opened by nimijkrap over 2 years ago - 3 comments

#71 - Please make a batch submission example.

Issue - State: closed - Opened by jpmfc6 almost 3 years ago - 5 comments

#69 - Python script: Rigid docking with AD4 Scoring Function

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

#67 - Run local_only with explicit receptor atoms

Issue - State: open - Opened by clockhart almost 3 years ago
Labels: enhancement

#60 - Vina pip installation issue

Issue - State: closed - Opened by mandar5335 almost 3 years ago - 3 comments

#46 - code or method generating the receptor input file for the tutorial

Issue - State: open - Opened by chiwwong almost 3 years ago
Labels: documentation

#39 - ubuntu 20.04 crashes

Issue - State: closed - Opened by sherwoodyao about 3 years ago - 5 comments

#10 - Unable to execute.

Issue - State: closed - Opened by debanjansen48 about 3 years ago - 7 comments