Code Monkey home page Code Monkey logo

Comments (7)

pamochi avatar pamochi commented on September 1, 2024 1

@diogomart
I managed to fix the issue on my end. I had the same scirpt and config as @mbilaltayyab. I switched over to my Ubuntu VM and with a bash script also had the same error

So, I went back and instead of converting my SMILES to pdbqt, I converted SDFs. And it seemed to work.
Originally I used
"$ obabel -i smi smiles.smi -o sdf -O out.sdf -m -h --gen3d"
to convert my SMILES

And now I am using
"for i in *.sdf; do obabel $i -O $i -h; done"
"for i in *.sdf; do obabel $i -O $i --gen3d; done"
"for i in *.sdf; do obminimize -ff MMFF94 -n 1000 $i; done"
"obabel *.sdf -omol2 -m"
"obabel *.mol2 -opdbqt -m"

from autodock-vina.

diogomart avatar diogomart commented on September 1, 2024

Can you post the ligand and conf.txt?

from autodock-vina.

mbilaltayyab avatar mbilaltayyab commented on September 1, 2024

conf.txt
12.8.xlsx

from autodock-vina.

diogomart avatar diogomart commented on September 1, 2024

Would have to look at the actual ligand and receptor PDBQT to see what's going on.

from autodock-vina.

pamochi avatar pamochi commented on September 1, 2024

Having the exact same problem. Same script, similar setup. Reinstalled Vina and AutodockTools, no difference

from autodock-vina.

pamochi avatar pamochi commented on September 1, 2024

@mbilaltayyab Did you convert your ligands from SMILES to pdbqt?
I had done that before and gotten the same error, just downloaded my ligands again as SDF this time, added charges, converted 3d, minimized energy, converted to mol2 then pdbqt. And it seemed to work

from autodock-vina.

diogomart avatar diogomart commented on September 1, 2024

@pamochi can you post the input files and all parameters and options so i can reproduce on my end?

from autodock-vina.

Related Issues (20)

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.