Code Monkey home page Code Monkey logo

ligpargen-commandfiles's Introduction

LigParGen-CommandFiles

ligpargen-commandfiles's People

Contributors

leelasd avatar

Stargazers

avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar avatar

Watchers

avatar avatar avatar

Forkers

qize unixjunkie

ligpargen-commandfiles's Issues

looking for non-existent .mol file when using -p xxx.pdb input

Hello,

I have installed the LigParGen command line program and am getting the following error when trying to parameterise my pdb file:

ligpargen --pdb test.pdb -c -1 -o 3 -r TST
Traceback (most recent call last):
  File "/Users/rosiewood/miniconda3/bin/LigParGen", line 8, in <module>
    sys.exit(main())
  File "/Users/rosiewood/miniconda3/lib/python3.8/site-packages/LigParGen/Converter.py", line 90, in main
    convert(**vars(args))
  File "/Users/rosiewood/miniconda3/lib/python3.8/site-packages/LigParGen/Converter.py", line 153, in convert
    GenMolRep(pdb, optim, resname, charge)
  File "/Users/rosiewood/miniconda3/lib/python3.8/site-packages/LigParGen/CreatZmat.py", line 51, in GenMolRep
    AsitIsZmat(ifile,optim,resid) 
  File "/Users/rosiewood/miniconda3/lib/python3.8/site-packages/LigParGen/CreatZmat.py", line 29, in AsitIsZmat
    mollines = open(iform[0] + '.mol', 'r').readlines()
FileNotFoundError: [Errno 2] No such file or directory: 'test.mol'
(base) -> [1]

Thanks in advance

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.