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
#323 - REMARK VINA RESULT not in PDBQT output of `--local_only` or `--score_only` type of calculations
Issue -
State: open - Opened by rwxayheee 17 days ago
#322 - How to add atom types to Vina?
Issue -
State: open - Opened by Aochzh 19 days ago
#321 - Autodock Vina Scoring Functions
Issue -
State: open - Opened by NeginManshour 20 days ago
- 3 comments
#320 - Virtual screening using Python bindings
Issue -
State: closed - Opened by eunos-1128 21 days ago
- 7 comments
#319 - Method to capture receptor structure state after flexible docking
Issue -
State: open - Opened by eunos-1128 24 days ago
- 7 comments
#318 - FLexible Autodock
Issue -
State: open - Opened by Kapalisuri 25 days ago
- 1 comment
#317 - Charged ligands and receptors
Issue -
State: closed - Opened by vsheg 26 days ago
- 2 comments
#316 - Error on running prepare_flexreceptor.py for flexible docking
Issue -
State: closed - Opened by eunos-1128 26 days ago
- 8 comments
#315 - Problem in generation of some map files during flexible autodock docking.
Issue -
State: open - Opened by aditya-jugade about 1 month ago
- 3 comments
#314 - Issue : An internal error occurred in ../../../src/lib/tree.h(101)
Issue -
State: open - Opened by Yannlefrancois about 1 month ago
- 3 comments
#313 - Differences between `*_rigid.pdbqt` and `*.pdbqt` files of receptors
Issue -
State: closed - Opened by eunos-1128 about 1 month ago
- 2 comments
#312 - Flexible docking tutorial : no HD map file after autogrid4
Issue -
State: open - Opened by Kapalisuri about 1 month ago
- 1 comment
#311 - H-bond term
Issue -
State: open - Opened by h4RkhW8t53e about 2 months ago
- 2 comments
#310 - I am getting this error while doing flexible autodock docking
Issue -
State: open - Opened by aditya-jugade about 2 months ago
- 1 comment
#309 - Vina runtime error: The ligand is outside the grid box
Issue -
State: open - Opened by srilekha1993 about 2 months ago
- 1 comment
#308 - Autogrid4 Unknown receptor type:
Issue -
State: open - Opened by HeheHahaHoHoHo about 2 months ago
- 1 comment
#307 - Problems with Binary installation
Issue -
State: closed - Opened by HeheHahaHoHoHo about 2 months ago
- 1 comment
#306 - rdkit.six not found
Issue -
State: open - Opened by HeheHahaHoHoHo 2 months ago
- 1 comment
#305 - PyPi suggests windwos compatibility of python bindings.
Issue -
State: open - Opened by FlyinTeller 2 months ago
#304 - Vina flexible docking
Issue -
State: open - Opened by aditya-jugade 2 months ago
- 4 comments
#303 - Docking to zinc atoms in a non-3,1 tetrahedral conformation
Issue -
State: closed - Opened by Klaborator 2 months ago
- 4 comments
#302 - Is AutoDock-Vina applicable to peptides?
Issue -
State: open - Opened by SoodabehGhaffari 2 months ago
- 3 comments
#301 - Weird protein split in flexible docking
Issue -
State: open - Opened by farmaceut 3 months ago
- 7 comments
#300 - Enormous free energy of binding
Issue -
State: closed - Opened by farmaceut 3 months ago
- 6 comments
#299 - Autogrid4 raise error "dyld: Library not loaded:"
Issue -
State: closed - Opened by farmaceut 3 months ago
- 8 comments
#298 - An internal error occurred in ../../../src/lib/parse_pdbqt.cpp(69).
Issue -
State: open - Opened by jianwen350 3 months ago
- 3 comments
#297 - Autogrid4 Atom Type Error with Large Ligand Database
Issue -
State: open - Opened by R-Stefano 3 months ago
- 6 comments
#296 - Details on scoring function terms
Issue -
State: open - Opened by AnjaConev 3 months ago
- 3 comments
#295 - Python bindings vina v.s vina executable
Issue -
State: closed - Opened by rytakahashi 3 months ago
- 13 comments
#294 - Can't install 1.2.5 on Win11
Issue -
State: closed - Opened by Evert-Homan 3 months ago
- 2 comments
#293 - Large protein optimizations
Pull Request -
State: open - Opened by jacktday 3 months ago
#292 - Flexible docking of Autodock using vina
Issue -
State: open - Opened by Kapalisuri 3 months ago
- 7 comments
#291 - Problems with Ruthenium
Issue -
State: closed - Opened by sdevita7 3 months ago
- 2 comments
#290 - Release v1.2.5
Issue -
State: open - Opened by alchymy 3 months ago
- 13 comments
#289 - How to use vina for small molecule and small molecule docking
Issue -
State: open - Opened by yaqiuu 3 months ago
- 1 comment
#288 - Can Autodock Vina perform Constraint Docking?
Issue -
State: closed - Opened by shienliu 4 months ago
- 2 comments
#287 - How can I add 2+ to metal atoms using `prepare_receptor`?
Issue -
State: closed - Opened by eunos-1128 4 months ago
- 9 comments
#286 - Charges in Vina
Issue -
State: closed - Opened by Anujkumarp 4 months ago
- 1 comment
#285 - Clarification on hydrophobic interaction contribution
Issue -
State: closed - Opened by toby-aqemia 4 months ago
- 2 comments
#284 - Running Autodock Vina with batch Ligand occur error basic_string::_M_replace_aux
Issue -
State: open - Opened by oceanzyl 4 months ago
- 3 comments
#283 - prepare_receptor causes `ValueError: Could not find atomic number for Hn Hn`
Issue -
State: closed - Opened by eunos-1128 4 months ago
- 1 comment
#282 - What is the difference between ADFR and flexible docking using vina?
Issue -
State: closed - Opened by eunos-1128 4 months ago
- 2 comments
#281 - Fix docstrings to include `vinardo` for python bindings
Pull Request -
State: open - Opened by eunos-1128 4 months ago
#280 - keep key amino acid residues when docking
Issue -
State: open - Opened by TVect 4 months ago
- 2 comments
#279 - Tips for docking performance
Issue -
State: closed - Opened by TVect 4 months ago
- 1 comment
#278 - Remove duplicated calculation of coordinates.
Pull Request -
State: open - Opened by shishaochen 5 months ago
#277 - Update README for using python APIs
Pull Request -
State: closed - Opened by eunos-1128 5 months ago
#276 - Hydrated docking for ligands containing halogen atoms
Issue -
State: closed - Opened by moabe84 5 months ago
#275 - Flexible hydrated docking
Issue -
State: open - Opened by moabe84 5 months ago
#274 - Autodock vina error ------ "killed" while running
Issue -
State: open - Opened by Soumyadutta03 5 months ago
- 1 comment
#273 - Excessive time taking for vina to run
Issue -
State: open - Opened by Soumyadutta03 5 months ago
- 3 comments
#272 - converting pdbqt files to sdf when not prepared with Meeko
Issue -
State: open - Opened by TommyBiomodellingAU 5 months ago
- 1 comment
#271 - Ligand(s) was(ere) not initialized.
Issue -
State: closed - Opened by YvetteJxy 5 months ago
- 3 comments
#270 - error while running AutoDock Vina (batch ligand)
Issue -
State: closed - Opened by serenafrancisco 5 months ago
- 5 comments
Labels: enhancement
#269 - Error- Insufficient memory
Issue -
State: closed - Opened by Soumyadutta03 5 months ago
- 3 comments
#268 - Error while running Vina for multiple ligand docking
Issue -
State: open - Opened by mbilaltayyab 5 months ago
- 7 comments
#267 - Internal error running vina
Issue -
State: open - Opened by jorgefriaslopez 5 months ago
- 1 comment
#266 - Vina not producing complex structures after running
Issue -
State: closed - Opened by AlexisGGk 6 months ago
- 8 comments
#265 - Using autobox in a docking search
Issue -
State: open - Opened by rwxayheee 6 months ago
- 1 comment
#264 - An internal error occurred in ../../../src/lib/tree.h(101)
Issue -
State: closed - Opened by YvetteJxy 6 months ago
- 4 comments
#263 - Valgrind reports leak in ScoringFunction
Issue -
State: open - Opened by envidian 6 months ago
#262 - Fix leak in Vina::m_scoring_function reported by valgrind
Pull Request -
State: open - Opened by envidian 6 months ago
#261 - Covalent Docking Broken
Issue -
State: closed - Opened by gorrie06 6 months ago
- 7 comments
#260 - an error with pip install vina
Issue -
State: open - Opened by tomlongcool 7 months ago
- 4 comments
#259 - problems in docking with zinc metalloproteins
Issue -
State: open - Opened by Liuxxxxxxy 7 months ago
- 2 comments
#258 - Unable to reproduce hydrated docking results. dry.py not removing water molecules.
Issue -
State: open - Opened by enjamamulhoq 7 months ago
- 1 comment
#257 - How to add H-bond directionality in Vina?
Issue -
State: open - Opened by rongfengzou 7 months ago
- 1 comment
#256 - Running without receptor
Issue -
State: open - Opened by ale94mleon 7 months ago
- 1 comment
#255 - Request for support for python 3.10 and 3.11
Issue -
State: open - Opened by shreyasvinaya 7 months ago
- 3 comments
Labels: enhancement
#254 - Issue with using ad4 ff with python
Issue -
State: open - Opened by kmorisa 7 months ago
- 25 comments
#253 - Unused Variable vdw_rij
Issue -
State: open - Opened by CoryKornowicz 8 months ago
#252 - grid configuration
Issue -
State: open - Opened by leticrisassis 8 months ago
- 4 comments
#251 - How to generate Vina forcefield grid space?
Issue -
State: closed - Opened by maximilianpress 8 months ago
- 3 comments
#250 - "ERROR: Cannot specify both receptor and affinity maps at the same time"
Issue -
State: closed - Opened by maximilianpress 8 months ago
- 2 comments
#249 - Vina force field
Issue -
State: open - Opened by mirjr 8 months ago
- 3 comments
#248 - Hydrated docking
Issue -
State: closed - Opened by mirjr 9 months ago
- 2 comments
#247 - Fail when installing vina from pypi.org
Issue -
State: open - Opened by BuiQuocDung1991 9 months ago
#246 - Vina_map size
Issue -
State: open - Opened by Dadiao-shuai 9 months ago
- 7 comments
#245 - Issue Installing Vina
Issue -
State: open - Opened by zlsess17 9 months ago
- 1 comment
#244 - Make include guards unique
Issue -
State: open - Opened by elfring 9 months ago
- 4 comments
#243 - How to set vina score to dock complex with metals?
Issue -
State: open - Opened by Dadiao-shuai 10 months ago
- 5 comments
#242 - The ligand is outside the grid box.
Issue -
State: open - Opened by Dadiao-shuai 10 months ago
- 5 comments
#241 - ADFR Fail to generate PDBQT for a protein.pdb
Issue -
State: open - Opened by Kerro-junior 10 months ago
- 5 comments
#240 - Torsional entropies for the Vina scoring function
Issue -
State: closed - Opened by rwxayheee 10 months ago
- 5 comments
#239 - check for ARM64 boost libraries
Pull Request -
State: open - Opened by jmcclare 10 months ago
#238 - How can I calculate RMSD in hydrated Vina?
Issue -
State: open - Opened by ariadnallop 10 months ago
- 1 comment
#237 - Update github actions' versions
Pull Request -
State: open - Opened by emiliofernandes 10 months ago
#236 - compatibility boost >= 1.83
Pull Request -
State: closed - Opened by jalegido 10 months ago
- 2 comments
#235 - Autodock 4 docking automation script
Issue -
State: closed - Opened by apaydinemre 10 months ago
- 4 comments
Labels: question
#234 - Some confusion about how releases are made
Issue -
State: closed - Opened by Metaphorme 10 months ago
- 5 comments
#233 - Batch mode with vinardo scoring function
Issue -
State: closed - Opened by helen-power 10 months ago
- 2 comments
#232 - different score results from different no_of_poses parameter setting
Issue -
State: open - Opened by jaehongshin 11 months ago
- 7 comments
#231 - different score values between score() vs energies() after docking
Issue -
State: closed - Opened by jaehongshin 11 months ago
- 3 comments
#230 - Unable to install autodock
Issue -
State: open - Opened by Lancespace 12 months ago
- 5 comments
#229 - Procedure of treating Fe2+ Ion
Issue -
State: closed - Opened by biotechjs 12 months ago
- 4 comments
Labels: question
#228 - ModuleNotFoundError: No module named 'MolKit'
Issue -
State: closed - Opened by JeongSooNa 12 months ago
- 1 comment
#227 - Problems compiling in MacBook Pro M2 with split
Issue -
State: open - Opened by mixcoha 12 months ago
#226 - Vina run error
Issue -
State: open - Opened by huanggh0321 12 months ago
#225 - Vina Internal Error
Issue -
State: open - Opened by Virzuo 12 months ago
- 1 comment
#224 - How can ligand pdbqt input files to AutoDock 4 be batched?
Issue -
State: open - Opened by YoavShamir5 about 1 year ago
- 1 comment