Concept

Molecule editor

A molecule editor is a computer program for creating and modifying representations of chemical structures. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively. Two-dimensional output is used as illustrations or to query chemical databases. Three-dimensional output is used to build molecular models, usually as part of molecular modelling software packages. Database molecular editors such as Leatherface, RECAP, and Molecule Slicer allow large numbers of molecules to be modified automatically according to rules such as 'deprotonate carboxylic acids' or 'break exocyclic bonds' that can be specified by a user. Molecule editors typically support reading and writing at least one or line notation. Examples of each include and simplified molecular input line entry specification (SMILES), respectively. Files generated by molecule editors can be displayed by molecular graphics tools.

Source officielle

https://en.wikipedia.org/wiki/Molecule_editor

À propos de ce résultat

Cette page est générée automatiquement et peut contenir des informations qui ne sont pas correctes, complètes, à jour ou pertinentes par rapport à votre recherche. Il en va de même pour toutes les autres pages de ce site. Veillez à vérifier les informations auprès des sources officielles de l'EPFL.

Cours associés (3)

CH-351: Molecular dynamics and Monte-Carlo simulation

Introduction to molecular dynamics and Monte-Carlo simulation methods. ...

ChE-605: AI in chemistry and beyond: Highlights in the field

Should have expertise in chemistry, physics or lite and material sciences. Although a very good knowledge in Al-based algorithms is required to fully understand the technical details, a basic knowledge is sufficient to understand the potential of these met ...

CH-160(b): Chimie générale

Cet enseignement vise l'acquisition des notions essentielles relatives à la structure de la matière, aux équilibres et à la réactivité chimiques. Le cours et les exercices fournissent la méthodologie permettant de résoudre par le raisonnement et le calcul ...

Séances de cours associées (1)

Liaison chimique: structures de Lewis et géométries moléculaires

Explore la liaison chimique à travers les structures de Lewis, les géométries moléculaires et les moments dipolaires.

Publications associées (8)

LCMD[db]: The Unified Chemical Data Hosting and Analysis Platform

Chemical datasets used in computational chemistry are often distributed across separate repositories, stored in dataset-specific formats, and accompanied by heterogeneous metadata, property definitions, and structure representations. This fragmentation increases the manual preprocessing required to reuse datasets for molecular property prediction, reaction modeling, benchmarking, and machine-learning workflows. Here, we present LCMD-db, a chemical data hosting and analysis platform for organizing molecular,

American Chemical Society (ACS)2026

The MolecularWeb Universe: Web-Based, Immersive, Multiuser Molecular Graphics and Modeling

For decades, software for molecular visualization has been a cornerstone of research and education in the chemical and structural sciences. It is unfortunate, however, that consumer devices enable only flat 2D inputs and outputs, which brings two problems. First, traditional 2D screen-mouse interfaces struggle to convey the inherently three-dimensional nature of molecules and their interactions. Second, probably worse, the thoughtful manipulation of molecular structures in three dimensions is very hard to a

2026

Generative structure-based design of synthetically accessible small molecules

Early-stage drug discovery has long relied on screening-based methods, which are inherently limited by the available libraries of chemical compounds. Even the largest available virtual screening libraries cover only a tiny fraction of the astronomically large space of all theoretically possible drug-like molecules. In my thesis, I explore an alternative computational drug discovery strategy: generative structure-based drug design. Instead of searching in a limited collection of available molecules, we prop

EPFL2026

Afficher plus

Concepts associés (4)

Comparison of software for molecular mechanics modeling

This is a list of computer programs that are predominantly used for molecular mechanics calculations.

Molecular design software

Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g

Modélisation moléculaire

thumb|Animation d'un modèle compact d'ADN en forme B|327x327px|alt=Modèle de l'ADN en forme B La modélisation moléculaire est un ensemble de techniques pour modéliser ou simuler le comportement de molécules. Elle est utilisée pour reconstruire la structure tridimensionnelle de molécules, en particulier en biologie structurale, à partir de données expérimentales comme la cristallographie aux rayons X. Elle permet aussi de simuler le comportement dynamique des molécules et leur mouvements internes.

Afficher plus

Graph Chat

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Source officielle

https://en.wikipedia.org/wiki/Molecule_editor

À propos de ce résultat

Cours associés (3)

CH-351: Molecular dynamics and Monte-Carlo simulation

Introduction to molecular dynamics and Monte-Carlo simulation methods. ...

ChE-605: AI in chemistry and beyond: Highlights in the field

CH-160(b): Chimie générale

Séances de cours associées (1)

Liaison chimique: structures de Lewis et géométries moléculaires

Explore la liaison chimique à travers les structures de Lewis, les géométries moléculaires et les moments dipolaires.

Publications associées (8)

LCMD[db]: The Unified Chemical Data Hosting and Analysis Platform

American Chemical Society (ACS)2026

The MolecularWeb Universe: Web-Based, Immersive, Multiuser Molecular Graphics and Modeling

2026

Generative structure-based design of synthetically accessible small molecules

EPFL2026

Afficher plus

Personnes associées (6)

Dario Floreano

Prof. Dario Floreano is director of the Laboratory of Intelligent Systems at the Swiss Federal Institute of Technology Lausanne (EPFL). Since 2010, he is the founding director of the Swiss National Center of Competence in Robotics, a research program that brings together more than 20 labs across Switzerland. Prof. Floreano holds an M.A. in Vision, an M.S. in Neural Computation, and a PhD in Robotics. He has held research positions at Sony Computer Science Laboratory, at Caltech/JPL, and at Harvard University. His main research interests are Robotics and A.I. at the convergence of biology and engineering. Prof. Floreano made pioneering contributions to the fields of evolutionary robotics, aerial robotics, and soft robotics. He served in numerous advisory boards and committees, including the Future and Emerging Technologies division of the European Commission, the World Economic Forum Agenda Council, the International Society of Artificial Life, the International Neural Network Society, and in the editorial committee of several scientific journals. In addition, he helped spinning off two drone companies (senseFly.com and Flyability.com) and a non-for-profit portal on robotics and A.I. (RoboHub.org). Books Manuale sulle Reti Neurali, il Mulino (in Italian), 1996 (first edition), 2006 (second edition)Evolutionary Robotics, MIT Press, 2000 Bio-Inspired Artificial Intelligence, MIT Press, 2008 Flying Insects and Robots, Springer Verlag, 2010

Shaik Mohammed Zakeeruddin

Enseignement et PhD A co-dirigé les thèses EPFL de Magdalena Anna Marszalek, Jiyoun Seo, Marko Stojanovic, Natalie Flores Diaz, Anwar Qasem M Alanazi, Thomas Paul Baumeler, Essa Awadh R Alharbi, Masaud Hassan S Almalki

Luciano Andres Abriata

Enseignement et PhD Cours Basic and advanced NMR - Level 1 A (EPFL) CH-601(x) Basic and advanced NMR - Level 2 (EPFL) CH-703 The goal is to give a sound theoretical and practical foundation in NMR for various applications in research. PhD students and post-docs who have followed the course successfully should be able to perform modern multi-dimensional NMR experiments independently. Integrative structural biology for Life sciences BIO-643 Recombinant protei

Andrea Levy

Sophia Kathryn Johnson

Philippe Schwaller

Concepts associés (4)

Comparison of software for molecular mechanics modeling

This is a list of computer programs that are predominantly used for molecular mechanics calculations.

Molecular design software

Modélisation moléculaire

Afficher plus

Personnes associées (6)

Dario Floreano

Shaik Mohammed Zakeeruddin

Luciano Andres Abriata

Andrea Levy

Sophia Kathryn Johnson

Philippe Schwaller