AutoTST | AutoTST: A framework to perform automated transition state theory calculations

by ReactionMechanismGenerator Python Version: Current License: Non-SPDX

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

kandi X-RAY | AutoTST Summary

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

AutoTST: A framework to perform automated transition state theory calculations

Support

Quality

Security

License

Reuse

Support

AutoTST has a low active ecosystem.

It has 23 star(s) with 15 fork(s). There are 9 watchers for this library.

It had no major release in the last 6 months.

There are 21 open issues and 9 have been closed. On average issues are closed in 49 days. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of AutoTST is current.

Quality

AutoTST has no bugs reported.

Security

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

License

AutoTST 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

AutoTST releases are not available. You will need to build from source code and install.

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

Installation instructions are available. Examples and code snippets are not available.

Top functions reviewed by kandi - BETA

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

Returns a list of Bond objects
Get edit matrix
Get the rdkit molecule
Pre - edits prior
Set bond length
Update the coordinates of the molecule
Return ASEM molecule object
Generates group_additivity values for the training set
Add two distances
Generates a list of conformers
Returns a list of Torsions
Returns the angles of the molecule
Return the rd - molecule object
The symmetry number
Updates a set of reactions
Asecule object containing the Asecule object
Returns the symmetry number
Asecule object
Returns the rdkit molecule
The list of conformers
Adjusts the distances from the training set
Set the torsion angle
Set the TrainingData for the transition states
Return the TS object for this reaction
Generate converters
Distance data

Get all kandi verified functions for this library.

AutoTST Key Features

No Key Features are available at this moment for AutoTST.

AutoTST Examples and Code Snippets

No Code Snippets are available at this moment for AutoTST.

Community Discussions

No Community Discussions are available at this moment for AutoTST.Refer to stack overflow page for discussions.

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

Vulnerabilities

No vulnerabilities reported

Install AutoTST

Before installing AutoTST, download Anaconda and Git. Install the latest version of AutoTST by cloning the source code via Git. Make sure to start in an appropriate local directory where you want the AutoTST folder to exist. Now, create the anaconda environment for AutoTST.
git clone https://github.com/ReactionMechanismGenerator/AutoTST.git
cd AutoTST
conda env create -f environment.yml
export AUTOTST="your_folder/AutoTST
export PYTHONPATH=$AUTOTST:$PYTHONPATH
export PATH=~/anaconda/envs/tst_env/bin:$PATH
source ~/.bashrc