drrdom / spci Goto Github PK
View Code? Open in Web Editor NEWTool for mining structure-property relationships from chemical datasets
spci's People
Contributors
Stargazers
Watchers
spci's Issues
Ignore cuts if at least one H in the context (in the case of multiple cuts)
Hydrogens cannot be in context in single and multiple cuts. In single cuts there is already such a check. We have to add this check for the case with multiple cuts. Insert these lines in find_frags_auto_rdkit.py after line 82.
if Chem.MolToSmiles(chains).find('[H][*:1]') == -1:
continueContributions are not displayed for barplot visualization (multiple physicochemical properties)
It seems that barh function has changed arguments in newer versions of matplotlib.
Traceback (most recent call last):
File "/home/pavel/python/spci/spci/plot_contributions.py", line 413, in <module>
main()
File "/home/pavel/python/spci/spci/plot_contributions.py", line 409, in main
main_params(contr_fname, contr_names, fig_fname, model_names, on_screen, min_M, min_N, model_type)
File "/home/pavel/python/spci/spci/plot_contributions.py", line 278, in main_params
color=colors[j])
TypeError: barh() missing 1 required positional argument: 'y'
ImportError: attempted relative import with no known parent package
After command python spci.py according to installation guide I got this error:
from . import sdf_field2title
ImportError: attempted relative import with no known parent package
Is there a way to solve this problem?
I used macOS.
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.