README.md

P2MAT - A python based user interface to predict melting point and boiling point of chemical compounds.

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P2MAT is a GUI that enable user to input SMILEs strings of chemical compounds to predict melting point and boiling point. A pretrained machine learming model is used for the prediction. The core UI is built using PyQt5.

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Table of Contents

• P2MAT
  • Set Up
    • Environment
      • Conda
    • SSH
  • Usage
    • Examples
      • Sample SMILEs
      • GUI Description
  • Limitations

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Set up

Note that for MacOS this software can be installed directly using the P2MAT.dmg file provided with this release. For this Xcode and, java runtime environment is required. Follow the steps below for the alternative method.

Environment

This python based software requires python >=12.3, Xcode and, java runtime environment.

Conda

A conda software requires to setup environments to run this software. Either anaconda or mini-conda can be installed to the system.

SSH

Open termial and run the following script to install all the required packages:

sh installer.sh

This command takes two arguments. The following command will create conda environment.

sh installer.sh prep

The following command will launch the P2MAT GUI.

sh installer.sh run

If you want to run both operations then using the following command. It will create the conda environment and then launch the app:

sh installer.sh both

Usage

Examples

The workflow of P2MAT software is shown below with an examples.

Sample SMILEs

The following sample SMILEs are given for testing purpose.

C1=CC=C(C=C1)OCC#CC#CCOC2=CC=CC=C2
C1=CC=C(C=C1)C#CC#CC2=CC=CC=C2
C1CCC(C1)(C#CC#CC2(CCCC2)O)O
C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=CC=C3
C#CC1=CC=CC=C1
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C
CCCCCC(CC)CC1=CC(=C(C=C1C#CC2=CC(=CC(=C2)C#CC3=CC(=C(C=C3CC(CC)CCCCC)C#C)CC(CC)CCCCC)C#CC4=CC(=C(C=C4CC(CC)CCCCC)C#C)CC(CC)CCCCC)CC(CC)CCCCC)C#C

GUI Description

Limitations

We tested our software on MacOS. We will test on other OS soon.