CASCADE | CAlculation of NMR using Deep LEarning | Machine Learning library

by bobbypaton Python Version: v1.0 License: MIT

X-Ray Key Features Code Snippets(2)Community Discussions(10)Vulnerabilities Install Support

kandi X-RAY | CASCADE Summary

CASCADE is a Python library typically used in Institutions, Learning, Education, Artificial Intelligence, Machine Learning, Deep Learning, Pytorch applications. CASCADE has no bugs, it has no vulnerabilities, it has a Permissive License and it has low support. However CASCADE build file is not available. You can download it from GitHub.

CASCADE stands for ChemicAl Shift CAlculation with DEep learning. It is a stereochemically-aware online calculator for NMR chemical shifts using a graph network approach developed at Colorado State University. Molecular input can be specified as SMILES or through the graphical interface. An automated workflow executes 3D structure embedding and MMFF conformer searching. The full ensemble of optimized conformations are passed to a trained graph neural network to predict the NMR chemical shift (in ppm) for each C atom.

Support

Quality

Security

License

Reuse

Support

CASCADE has a low active ecosystem.

It has 16 star(s) with 2 fork(s). There are 3 watchers for this library.

It had no major release in the last 12 months.

CASCADE has no issues reported. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of CASCADE is v1.0

Quality

CASCADE has no bugs reported.

Security

CASCADE has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

License

CASCADE is licensed under the MIT License. This license is Permissive.

Permissive licenses have the least restrictions, and you can use them in most projects.

Reuse

CASCADE releases are available to install and integrate.

CASCADE has no build file. You will be need to create the build yourself to build the component from source.

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CASCADE Key Features

No Key Features are available at this moment for CASCADE.

CASCADE Examples and Code Snippets

Save a dataset to disk .

python

Lines of Code : 73

License : Non-SPDX (Apache License 2.0)

Copy

def save(dataset,
         path,
         compression=None,
         shard_func=None,
         checkpoint_args=None):
  """Saves the content of the given dataset.

  Example usage:

  >>> import tempfile
  >>> path = os.path.join(te

Load a dataset .

python

Lines of Code : 62

License : Non-SPDX (Apache License 2.0)

Copy

def load(path, element_spec=None, compression=None, reader_func=None):
  """Loads a previously saved dataset.

  Example usage:

  >>> import tempfile
  >>> path = os.path.join(tempfile.gettempdir(), "saved_data")
  >>> # S

Community Discussions

Trending Discussions on CASCADE

How to create an object of model A out of 2 random objects of model B in Django?

Django says field does not exist when it does exist

Django unable to save form trying to set user in a field

Group by in Django with field distinction

Relation between Entity and Object from service

Count & Sum of Order Values for each customer (through iteration) in Django

I have a table in Django with ManyToManyField. Can't figure out how to update a table entry

Getting an Aggregate Value from a Many-to-Many Field inside a Serializer

Django validating time slot

How to substitute text within a string for text in another cell google sheets?

QUESTION

How to create an object of model A out of 2 random objects of model B in Django?

Asked 2021-Jun-15 at 21:48

I'm trying to create an app that meets two random users in Django. my question is how to create an object Meeting out of 2 random users from my User model, I want something like a for loop so that every 2 users in my database have a meeting!

ps: I have only one day left to submit my work I will be so thankful if u help me

this is my code so far:

...

ANSWER

Answered 2021-Jun-15 at 21:48

I can't decipher what you're doing there, but:

Source https://stackoverflow.com/questions/67993189

QUESTION

Django says field does not exist when it does exist

Asked 2021-Jun-15 at 20:06

So I created a poll model in my Django app. I'm going thorugh the polling app tutorial posted on the Django website, however, I'm using a remote MySQL database rather than a SQLite database.

...

ANSWER

Answered 2021-Jun-15 at 20:06

I'm thinking the suspect is an unsuccessful migration. Let's undo it and try again

Source https://stackoverflow.com/questions/67992523

QUESTION

Django unable to save form trying to set user in a field

Asked 2021-Jun-15 at 17:53

What I want to make, is to create a record of this class:

...

ANSWER

Answered 2021-Jun-15 at 17:47

            if form.is_valid():
                my_form = form.save(commit=False)
                my_form.user = request.user
                my_form.save()

Source https://stackoverflow.com/questions/67990999

QUESTION

Group by in Django with field distinction

Asked 2021-Jun-15 at 16:08

I have two tables, one for products and one for suppliers, I did a query that returns this:

...

ANSWER

Answered 2021-Jun-15 at 16:08

You can achieve this using annotate() :

Source https://stackoverflow.com/questions/67988219

QUESTION

Relation between Entity and Object from service

Asked 2021-Jun-15 at 14:07

I'm trying to make a relation between my Book entity and a list of languages that I retrieve through a service. In my database, each book has a: ID, TITLE, CATEGORY_ID (FK), LANG_ID

Book.java:

...

ANSWER

Answered 2021-Jun-15 at 12:54

First of all, did you consider to store language in your database? I mean language are mostly the same, doesn't change too often, you can also store in a properties file and read them at runtime to use them later.

Anyway, I think you should:

first get from external system languages
store in variable / in memory cache ( like a Map where you can store id and name )
read your data from database
- for each row you do
  - read book language id, read the cache, get out data you need

If you can't change model, just use a dto with your entity and the language and you're fine

Source https://stackoverflow.com/questions/67986439

QUESTION

Count & Sum of Order Values for each customer (through iteration) in Django

Asked 2021-Jun-15 at 13:57

I have Customer & Order models as below:

...

ANSWER

Answered 2021-Jun-15 at 12:09

You can try using values to group by customer, and then annotate with the Sum of value:

Source https://stackoverflow.com/questions/67985589

QUESTION

I have a table in Django with ManyToManyField. Can't figure out how to update a table entry

Asked 2021-Jun-15 at 11:16

I have a table with posts that can have multiple categories, and a table with categories that can have multiple posts. models.py:

...

ANSWER

Answered 2021-Jun-15 at 11:16

This might help you:

Source https://stackoverflow.com/questions/67983327

QUESTION

Getting an Aggregate Value from a Many-to-Many Field inside a Serializer

Asked 2021-Jun-15 at 08:05

We have an API endpoint that generates a response. However, we would like to aggregate some of the data and add an additional field to the serializer.

...

ANSWER

Answered 2021-Jun-15 at 08:05

You can try this.

Source https://stackoverflow.com/questions/67982245

QUESTION

Django validating time slot

Asked 2021-Jun-15 at 07:03

This is my models to store availability of particular time when a new booking there

...

ANSWER

Answered 2021-Jun-15 at 07:03

I assume the problem is that start_hour and end_hour that fall within an already existing time range are allowed to be added. Of course the unique_together constraint cannot handle this as it only deals with uniqueness not uniqueness in a range. Instead you can override your models clean method and perform this validation there:

Source https://stackoverflow.com/questions/67981109

QUESTION

How to substitute text within a string for text in another cell google sheets?

Asked 2021-Jun-15 at 06:38

Thank you in advance for any help provided as it's much appreciated! Hope you're all keeping well in these uncertain times.

I have a question regarding Google Sheets. Below you'll find a link to a very large Google Sheets document in which I am trying to substitute text such as 'XXXXX', 'BBBBB', 'TTTTT', 'YYYYY', 'RRRRR' and replacing the same phrases into situations later in the document. If someone could help input a formula into columns such as P, Q, R, S, T, V and W that would be really helpful. I believe I have made the document pretty self-explanatory where in row 1 you can find the labels 'XXXXX', 'BBBBB', 'TTTTT', 'YYYYY', 'RRRRR' and the places to replace them respectively in columns P, Q, R, S, T, V and W.

I have tried to use an arrayformula with substitute, but every time I did this I could only change the first row and it would not cascade down the sheet to affect the other 900+ rows no matter what I tried.

I would appreciate an explanation of how to do it if someone is changing the document so I can learn moving forwards!

The other thing which I am very confused about how to achieve is, if in column O the word 'Yes' appears, then I would like 'VF' to come into column W but if it says 'No' in column O then I don't want it to appear in column W.

Again an explanation of how this is achieved, as well as implementing it into my document would be much appreciated!

Thank you.

https://docs.google.com/spreadsheets/d/1JgAFxqJqVlg2Q-LtLP1udrdJksJAtpC1tLH5dyxf1SA/edit?usp=sharing

...

ANSWER

Answered 2021-Jun-14 at 18:55

You can use Arrayformula and combine the text using &. For example in the cell P4 you can have the formula:

=ArrayFormula("How can I buy "&F4:F&" at a trade price? In order to enquire about purchasing "&F4:F&" at a trade price, please get in touch with us at sales@drinksshop.co.uk")

So you are basically just adding text to F4:F using &. You can do this to all the other columns accordingly.

And using the same logic you can add the following formula in cell W4:

=ArrayFormula(F4:F&", "&J4:J&", "&M4:M&", "&IF(O4:O="Yes", "VF", ""))

Source https://stackoverflow.com/questions/67975070

Community Discussions, Code Snippets contain sources that include Stack Exchange Network

Vulnerabilities

No vulnerabilities reported

Install CASCADE

You can download it from GitHub.
You can use CASCADE like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.

Support

For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .

Find more information at: