From owner-chemistry@ccl.net Mon Apr 26 12:26:00 2021
From: "Manish Sud msud%x%san.rr.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: New release of MayaChemTools
Message-Id: <-54313-210426122330-30853-+Py7MxAF1EMDx/g+3f8dnQ-x-server.ccl.net>
X-Original-From: "Manish  Sud" <msud ~~ san.rr.com>
Date: Mon, 26 Apr 2021 12:23:24 -0400


Sent to CCL by: "Manish  Sud" [msud_-_san.rr.com]

A new release of MayaChemTools, an open source collection of command line 
scripts, is now available containing the following Python scripts based on 
Psi4: 

o Psi4CalculateEnergy.py
o Psi4CalculatePartialCharges.py
o Psi4CalculateProperties.py
o Psi4GenerateConformers.py
o Psi4PerformMinimization.py
o Psi4VisualizeDualDescriptors.py
o Psi4VisualizeElectrostaticPotential.py
o Psi4VisualizeFrontierOrbitals.py

These Python scripts rely on the availability of Psi4 and RDKit in your 
environment. The RDKit is used to process molecules and generate initial 3D 
coordinates for Psi4.

Please visit  www.MayaChemTools.org for further details.

Your feedback is welcome.

Thanks,
Manish