Molecule

Representar molècules en un ordinador: SMILES, InChI i formats de fitxer.

Àtoms

An atom is the smallest unit of matter that retains all the chemical properties of an element.

Enllaços

Atoms gain, lose or share electrons to complete their valence shell, and this is what keeps them joined together forming molecules.

SMILES

SMILES is a notation that defines the structure of molecules using strings of ASCII characters; in order to store them optimally in computer systems.

Docking

Docking molecular: encaixar un lligand dins la seva proteïna.

InChI

L'InChI és un identificador únic i llegible per màquina d'un compost químic.

Kekule

Kekule és una biblioteca de JavaScript de codi obert per a quimioinformàtica centrada en representar, dibuixar, editar, comparar i cercar estructures de molècules

PubChem

PubChem is the world's largest collection of freely accessible chemical information.

Structured Data Format

SDF files contain structural information for one or more chemical molecules.