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

Environment

This python based software requires python >=12.3

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 under a conda environment named qsai:

sh qsai_install.sh

Open command.sh file to change the CONDA_BASE_DIR location based on your system.

CONDA_BASE_DIR=Place your conda location here.

Execute the following command form terminal to start the GUI.

sh command.sh

Usage

Examples

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

Sample SMILEs

The following sample SMILEs are given for testing perpose.

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.