SAMPL7 | Challenge details , inputs , and results for the SAMPL7 series

by samplchallenges Python Version: 1.1 License: Non-SPDX

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

kandi X-RAY | SAMPL7 Summary

SAMPL7 is a Python library. SAMPL7 has no bugs, it has no vulnerabilities and it has low support. However SAMPL7 build file is not available and it has a Non-SPDX License. You can download it from GitHub.

Recently concluded SAMPL7 challenges included a physical property challenge on pKa, partitioning, and permeability; a protein-ligand component on PHIP2; and host-guest binding on three systems: A pair of Gibb Deep Cavity Cavitands (GDCCs), a new "TrimerTrip" molecule from Lyle Isaacs and his group, and a series of cyclodextrin derivatives from Mike Gilson's group. Each host binds one or more guests, and each system involved a total of 9-20 binding free energy calculations. Additional details are provided below. Several hosts and/or guests were optional. Note that the SAMPL8 host-guest challenge is commencing.

Support

Quality

Security

License

Reuse

Support

SAMPL7 has a low active ecosystem.

It has 40 star(s) with 23 fork(s). There are 12 watchers for this library.

It had no major release in the last 12 months.

There are 1 open issues and 14 have been closed. On average issues are closed in 28 days. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of SAMPL7 is 1.1

Quality

SAMPL7 has no bugs reported.

Security

SAMPL7 has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

License

SAMPL7 has a Non-SPDX License.

Non-SPDX licenses can be open source with a non SPDX compliant license, or non open source licenses, and you need to review them closely before use.

Reuse

SAMPL7 releases are available to install and integrate.

SAMPL7 has no build file. You will be need to create the build yourself to build the component from source.

Top functions reviewed by kandi - BETA

kandi has reviewed SAMPL7 and discovered the below as its top functions. This is intended to give you an instant insight into SAMPL7 implemented functionality, and help decide if they suit your requirements.

Generates the performance comparison plots
Plot a DataFrame with errorbars colored by label
Plot a barplot with error bars
Generates the statistics table for each submission
Compute the qq data for a given calculation
Compute the uncertainty of the model
Generate a set of statistics tables
Split the submission by the given names
Compute bootstrap distribution statistics
Calculate summary statistics for each top method
Calculate RMSD DMSD
Compute the log divergence of the logD model
Computes the log posterior uncertainty of the logP model
Return the name of a method
Generate a paper table with statistics
Takes a list of submission data and converts it to one - to - many conversions
Calculate RMSD statistics
Generate the statistics tables
Complete predictions with missing fragments
Calculate the characteristics of the population
Plot bootstrap distribution distributions
Generate library descriptors
Creates a comparison plot for molecular_metrics
Calculate the RMSD of a ligand
Calculates the mean absolute error for each molecule
Creates the comparison plot of molecular errors

Get all kandi verified functions for this library.

SAMPL7 Key Features

No Key Features are available at this moment for SAMPL7.

SAMPL7 Examples and Code Snippets

No Code Snippets are available at this moment for SAMPL7.

Community Discussions

Trending Discussions on SAMPL7

How to delete text after a given constraint?

Unix: filtering CSV columns according to external file

QUESTION

How to delete text after a given constraint?

Asked 2019-May-28 at 14:42

So, I have a SQL file with the following content in it:

...

ANSWER

Answered 2019-May-28 at 14:40

My method would be something like this:

Source https://stackoverflow.com/questions/56344401

QUESTION

Unix: filtering CSV columns according to external file

Asked 2017-Nov-21 at 21:56

I am working on a large csv file (millions of rows and 80 thousand columns). I want to extract and save in a new file all rows and only those columns that are listed in an external text file. For instance:

Source data file ...

ANSWER

Answered 2017-Nov-21 at 20:08

a non-awk solution

Source https://stackoverflow.com/questions/47421508

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

Vulnerabilities

No vulnerabilities reported

Install SAMPL7

You can download it from GitHub.
You can use SAMPL7 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 .

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