Comments (6)
sobolevnrm
commented on June 16, 2024
1
I was referring to removing the command-line part -- not the entire module.
from pdb2pqr.
sobolevnrm
commented on June 16, 2024
Apparently, we built lots of PQR parsing routines for PDB2PQR and still parse PQR files manually in psize.py... why???
from pdb2pqr.
sobolevnrm
commented on June 16, 2024
The psize command-line tool has been removed. Should we do the same for inputgen? I don't think there are many use cases for it.
from pdb2pqr.
intendo
commented on June 16, 2024
@Eo300 isn't inputgen used by the apbs-web to generate the apbs input file after running pdb2pqr?
from pdb2pqr.
Eo300
commented on June 16, 2024
We're not using the inputgen command-line for website operations, it ought to only be used as part of the pdb2pqr process itself
from pdb2pqr.
intendo
commented on June 16, 2024
OK, so we can delete the inputgen command line code.
from pdb2pqr.
Related Issues (20)
- Problems with Mn ion in enzyme HOT 1
- Possible race condition in main.run_propka() HOT 3
- New PDB2PQR release HOT 12
- tetrahedral hydrogen reconstruction issue
- Another no PQR file in outputs issue HOT 1
- Run pdb2pqr as python library HOT 1
- Update `setup.py` to force latest version of PROPKA
- Update ChangeLog with changes since last release
- Need to update PDB2PQR Python compatibility.
- Update copyright date to 2023
- hydrogen atoms with zero radius ?! HOT 1
- Fix broken PDB2PQR documentation
- Release PDB2PQR 3.6.1 HOT 1
- There are concatenated fields in PQR output HOT 1
- chelation sites
- Pending job start HOT 4
- naming inconsistency with CHARMM HOT 6
- Residues being renamed TER HOT 1
- producing pqr file for ligand only (not protein) - error message: ValueError: 'P' is not in list HOT 5
- Error message heavy atoms missing HOT 1
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
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.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from pdb2pqr.