Basics in cheminformatics : representation of chemical structures 2 / Thomas Engel.

Format:

Video

Author/Creator:

Engel, Thomas, author.

Language:

English

Subjects (All):

Cheminformatics.

Physical Description:

1 online resource (1 streaming video file (28 min.))

Other Title:

Basics in cheminformatics

Place of Publication:

London : Henry Stewart Talks, 2024.

System Details:

video file

Contents:

Introduction

Hierarchy of molecular representation

Stereochemistry - an overview

Classification of stereoisomerism

Stereochemistry - chirality

3D coordinate system: cartesian

3D coordinate system: Z-matrix

Structure format: MDL Molfile

SMILES (Simplified Molecular Input Line Entry Specification)

SMILES

Stereochemistry in SMILES

Sybyl linear notation

Comparison of the SMILES and the SLN syntax

IUPAC International Chemical Identifier - InChi (1)

IUPAC International Chemical Identifier - InChi (2)

InChiKey

Hashcode

Invariant numbering - canonicalization

Morgan algorithm

Morgan algorithm - classification (1)

Morgan algorithm - classification (2)

Morgan algorithm - canonicalization

Visualization of molecular models (1)

Visualization of molecular models (2)

Molecular surfaces

Examples of literature in this field.

Notes:

Description based on publisher supplied metadata and other sources.

Retrieved August 20, 2025, from https://doi.org/10.69645/MMMF6458.