Comments (1)
I was reading the closed issues and found the answer here Can not apply with .smi file (~4000 cps) #25
Finally I wrote
padeldescriptor(mol_dir= 'smiles.smi', d_file='descriptors.csv', d_2d=True, d_3d=False, retainorder=True)
smiles.smi it's a file with all the smiles
and it worked
from padelpy.
Related Issues (20)
- Inconsistent descriptors values for same SMILES. HOT 4
- KlekotaRoth descriptor run is not finishing HOT 1
- Convert to 3D is broken? HOT 2
- Padelpy GPU version? HOT 4
- file with .sdf of MOFs failed to calculate fingerprint and descriptors by Padelpy (verasion 0.1.11) HOT 2
- Padeldescriptor fails to return descriptors for .smi file
- Padelpy generating fingerprints in random order HOT 2
- Calculate MACCS and PUBCHEM Fingerprints Together HOT 1
- padelpy hangs with specific peptide sequence HOT 2
- wrapper conflict with parallel processing HOT 4
- padepy stops calculating descriptors from .smi files HOT 4
- Padelpy broken on Python 3.12 HOT 1
- RuntimeError on generating descriptors HOT 1
- how to calculate individual descriptors; supplying descriptors.xml file HOT 1
- Calculation of E-State Fingerprints
- Java JRE 6+ not found (required for PaDEL-Descriptor)
- Fingerprint calculation limited to 99 compounds
- Error:UnicodeDecodeError: 'utf-8' codec can't decode byte 0xd4 in position 1: invalid continuation byte
- Not able to fingerprint some SMILES
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 padelpy.