ChemTools implements a suite of chemistry-oriented functionality, including a simple data framework, an object-oriented chemical modeling system, and a number of computational utilities on raw sets of atom and bonded systems
The easiest way to install ChemTools is using a paclet server installation:
PacletInstall[
"ChemTools",
"Site"->
"http://www.wolframcloud.com/objects/b3m2a1.paclets/PacletServer"
]If you've already installed it you can update using:
PacletUpdate[
"ChemTools",
"Site"->
"http://www.wolframcloud.com/objects/b3m2a1.paclets/PacletServer"
]Alternately you can download this repo as a ZIP file and put extract it in $UserBaseDirectory/Applications
ChemTools supports a large number of packages. At present it has a few core packages:
-
Compute — a package for computing molecular properties, such as symmetry elements and point groups
-
Data — a data framework for accessing custom data sources and the like
-
DVR — a package for creating discrete variable representations
-
Extensions — a package of hook-ins to other pieces of software that extend on the basic ChemTools functionality
-
Formats — a package for converting between molecule representations
-
Graphics — a package for displaying molecules in a flexible fashion
-
Import — a collection of importers for various file formats
-
Objects — an object oriented chemical modeling package that interfaces with the other parts of the system
-
Utilities — a set of utilities for doing specialized operations
-
WSim — a package of compiled walker (or timestep) based simulators
More info can be found on the Wiki