DrawMol

Author:Lukas Turcani
Documentation:https://pursuit.purescript.org/packages/purescript-mol-draw

Talk about the games here.hints, tips, etc. Threads and Posts; Total Threads: 10: Total Posts: 23: On This Board; You cannot create threads.: You cannot reply to. Important: The Horizon View 5.2 and 5.3 Documentation Center applies to VMware Horizon View 5.2 and 5.3. The product documents published for Horizon View 5.2 were not changed for the 5.3 release. Quantitative structure-activity relationships (QSAR) is a technique that is used to produce a model that connects biological activities of compounds to their chemical structures, and molecular. Molecular geometry of SWNT(7, 0) (with three repeating units along the z-axis) produced with the Drawmol program. 56 Three different atomic basis sets were used in the calculations: STO-3G, 59 3-21G, 60 and 6-31G. 61 The number of AOs per unit cell for these bases are, respectively, 140, 252, and 420.

molDraw

A lightweight, 3D molecular viewer for embedding molecules intoweb pages and web apps, with support for React. It is intended for useby both JavaScript and PureScript applications.

Live Preview: https://codepen.io/lukasturcani/pen/zYrwgem

Installation

JavaScript

You can install with either yarn:

or npm:

DrawMol

PureScript

Add the following to your spagopackages.dhall file

Then run:

Draw Molecule From Smiles

Usage Examples

  • JavaScript
    • Drawing Molecules in Divs
    • Loading Molecules

JavaScript

List of Exported Functions
DrawMol

Apart from the usage examples here, you can see all exportedfunctions athttps://pursuit.purescript.org/packages/purescript-mol-draw/docs/MolDraw

The exported functions are identical for both JavaScript and PureScriptusers.

Drawing Molecules in Divs

Draw Molecular Geometry

Simple Case

Live Example: https://codepen.io/lukasturcani/pen/qBbmKeq Author.

Using Options

Live Example: https://codepen.io/lukasturcani/pen/PoZmMRP

Loading Molecules
Direct Creation

You can create molecules programmatically

Live Example: https://codepen.io/lukasturcani/pen/wvMdVEz

V3000 File Content

If you have the contents of a V3000 MDL .mol file, you can use itto create a molecule.

Live Example: https://codepen.io/lukasturcani/pen/qBbmKeq