SlideShare una empresa de Scribd logo
1 de 8
QM at Cambridge Crystallographic Data
                   Centre (CCDC)


                     Noel O’Boyle




www.ccdc.cam.ac.uk
www.ccdc.cam.ac.uk
www.ccdc.cam.ac.uk
www.ccdc.cam.ac.uk
www.ccdc.cam.ac.uk
www.ccdc.cam.ac.uk
www.ccdc.cam.ac.uk
To get MOGUL screenshot:

Más contenido relacionado

Destacado

英語でカゴラボ紹介
英語でカゴラボ紹介英語でカゴラボ紹介
英語でカゴラボ紹介
Takami Kazuya
 
3 d pie chart circular puzzle with hole in center process 11 stages style 1 p...
3 d pie chart circular puzzle with hole in center process 11 stages style 1 p...3 d pie chart circular puzzle with hole in center process 11 stages style 1 p...
3 d pie chart circular puzzle with hole in center process 11 stages style 1 p...
SlideTeam.net
 
Augmented reality
Augmented realityAugmented reality
Augmented reality
AMAN GAURAV
 
Data Mining: Обогащение данных о клиентах
Data Mining: Обогащение данных о клиентахData Mining: Обогащение данных о клиентах
Data Mining: Обогащение данных о клиентах
Anton Lapkin
 
Nature cure official government of india and world health org
Nature cure official government of india  and world health orgNature cure official government of india  and world health org
Nature cure official government of india and world health org
Babubhai Thakkar
 

Destacado (14)

Updated Projections for the Federal Budget and the Economy
Updated Projections for the Federal Budget and the EconomyUpdated Projections for the Federal Budget and the Economy
Updated Projections for the Federal Budget and the Economy
 
英語でカゴラボ紹介
英語でカゴラボ紹介英語でカゴラボ紹介
英語でカゴラボ紹介
 
7 Reasons Social Media is Perfect for Nonprofits
7 Reasons Social Media is Perfect for Nonprofits  7 Reasons Social Media is Perfect for Nonprofits
7 Reasons Social Media is Perfect for Nonprofits
 
Players Praise the Staten Island Basketball League
Players Praise the Staten Island Basketball LeaguePlayers Praise the Staten Island Basketball League
Players Praise the Staten Island Basketball League
 
Digital Transformation & the Future of SOA at AMIS25
Digital Transformation & the Future of SOA at AMIS25Digital Transformation & the Future of SOA at AMIS25
Digital Transformation & the Future of SOA at AMIS25
 
3 d pie chart circular puzzle with hole in center process 11 stages style 1 p...
3 d pie chart circular puzzle with hole in center process 11 stages style 1 p...3 d pie chart circular puzzle with hole in center process 11 stages style 1 p...
3 d pie chart circular puzzle with hole in center process 11 stages style 1 p...
 
Augmented reality
Augmented realityAugmented reality
Augmented reality
 
Event Driven Architecture (EDA) Reference Architecture
Event Driven Architecture (EDA) Reference ArchitectureEvent Driven Architecture (EDA) Reference Architecture
Event Driven Architecture (EDA) Reference Architecture
 
Innovation for America
Innovation for AmericaInnovation for America
Innovation for America
 
Social media strategies for small business notes pages
Social media strategies for small business   notes pagesSocial media strategies for small business   notes pages
Social media strategies for small business notes pages
 
Blok 24 (limfoma hodgkin)
Blok 24 (limfoma hodgkin)Blok 24 (limfoma hodgkin)
Blok 24 (limfoma hodgkin)
 
Ludovica capecchi et valentina curcio 1 m
Ludovica capecchi et valentina curcio 1 mLudovica capecchi et valentina curcio 1 m
Ludovica capecchi et valentina curcio 1 m
 
Data Mining: Обогащение данных о клиентах
Data Mining: Обогащение данных о клиентахData Mining: Обогащение данных о клиентах
Data Mining: Обогащение данных о клиентах
 
Nature cure official government of india and world health org
Nature cure official government of india  and world health orgNature cure official government of india  and world health org
Nature cure official government of india and world health org
 

Más de baoilleach

Universal Smiles: Finally a canonical SMILES string
Universal Smiles: Finally a canonical SMILES stringUniversal Smiles: Finally a canonical SMILES string
Universal Smiles: Finally a canonical SMILES string
baoilleach
 
What's New and Cooking in Open Babel 2.3.2
What's New and Cooking in Open Babel 2.3.2What's New and Cooking in Open Babel 2.3.2
What's New and Cooking in Open Babel 2.3.2
baoilleach
 
Large-scale computational design and selection of polymers for solar cells
Large-scale computational design and selection of polymers for solar cellsLarge-scale computational design and selection of polymers for solar cells
Large-scale computational design and selection of polymers for solar cells
baoilleach
 
Improving the quality of chemical databases with community-developed tools (a...
Improving the quality of chemical databases with community-developed tools (a...Improving the quality of chemical databases with community-developed tools (a...
Improving the quality of chemical databases with community-developed tools (a...
baoilleach
 
Why multiple scoring functions can improve docking performance - Testing hypo...
Why multiple scoring functions can improve docking performance - Testing hypo...Why multiple scoring functions can improve docking performance - Testing hypo...
Why multiple scoring functions can improve docking performance - Testing hypo...
baoilleach
 

Más de baoilleach (20)

We need to talk about Kekulization, Aromaticity and SMILES
We need to talk about Kekulization, Aromaticity and SMILESWe need to talk about Kekulization, Aromaticity and SMILES
We need to talk about Kekulization, Aromaticity and SMILES
 
Open Babel project overview
Open Babel project overviewOpen Babel project overview
Open Babel project overview
 
So I have an SD File... What do I do next?
So I have an SD File... What do I do next?So I have an SD File... What do I do next?
So I have an SD File... What do I do next?
 
Chemistrify the Web
Chemistrify the WebChemistrify the Web
Chemistrify the Web
 
Universal Smiles: Finally a canonical SMILES string
Universal Smiles: Finally a canonical SMILES stringUniversal Smiles: Finally a canonical SMILES string
Universal Smiles: Finally a canonical SMILES string
 
What's New and Cooking in Open Babel 2.3.2
What's New and Cooking in Open Babel 2.3.2What's New and Cooking in Open Babel 2.3.2
What's New and Cooking in Open Babel 2.3.2
 
Intro to Open Babel
Intro to Open BabelIntro to Open Babel
Intro to Open Babel
 
Protein-ligand docking
Protein-ligand dockingProtein-ligand docking
Protein-ligand docking
 
Cheminformatics
CheminformaticsCheminformatics
Cheminformatics
 
Making the most of a QM calculation
Making the most of a QM calculationMaking the most of a QM calculation
Making the most of a QM calculation
 
Data Analysis in QSAR
Data Analysis in QSARData Analysis in QSAR
Data Analysis in QSAR
 
Large-scale computational design and selection of polymers for solar cells
Large-scale computational design and selection of polymers for solar cellsLarge-scale computational design and selection of polymers for solar cells
Large-scale computational design and selection of polymers for solar cells
 
My Open Access papers
My Open Access papersMy Open Access papers
My Open Access papers
 
Improving the quality of chemical databases with community-developed tools (a...
Improving the quality of chemical databases with community-developed tools (a...Improving the quality of chemical databases with community-developed tools (a...
Improving the quality of chemical databases with community-developed tools (a...
 
De novo design of molecular wires with optimal properties for solar energy co...
De novo design of molecular wires with optimal properties for solar energy co...De novo design of molecular wires with optimal properties for solar energy co...
De novo design of molecular wires with optimal properties for solar energy co...
 
Cinfony - Bring cheminformatics toolkits into tune
Cinfony - Bring cheminformatics toolkits into tuneCinfony - Bring cheminformatics toolkits into tune
Cinfony - Bring cheminformatics toolkits into tune
 
Density functional theory calculations on Ruthenium polypyridyl complexes inc...
Density functional theory calculations on Ruthenium polypyridyl complexes inc...Density functional theory calculations on Ruthenium polypyridyl complexes inc...
Density functional theory calculations on Ruthenium polypyridyl complexes inc...
 
Application of Density Functional Theory to Scanning Tunneling Microscopy
Application of Density Functional Theory to Scanning Tunneling MicroscopyApplication of Density Functional Theory to Scanning Tunneling Microscopy
Application of Density Functional Theory to Scanning Tunneling Microscopy
 
Towards Practical Molecular Devices
Towards Practical Molecular DevicesTowards Practical Molecular Devices
Towards Practical Molecular Devices
 
Why multiple scoring functions can improve docking performance - Testing hypo...
Why multiple scoring functions can improve docking performance - Testing hypo...Why multiple scoring functions can improve docking performance - Testing hypo...
Why multiple scoring functions can improve docking performance - Testing hypo...
 

Último

POWER POINT YUCRAElabore una PRESENTACIÓN CORTA sobre el video película: La C...
POWER POINT YUCRAElabore una PRESENTACIÓN CORTA sobre el video película: La C...POWER POINT YUCRAElabore una PRESENTACIÓN CORTA sobre el video película: La C...
POWER POINT YUCRAElabore una PRESENTACIÓN CORTA sobre el video película: La C...
silviayucra2
 
EPA-pdf resultado da prova presencial Uninove
EPA-pdf resultado da prova presencial UninoveEPA-pdf resultado da prova presencial Uninove
EPA-pdf resultado da prova presencial Uninove
FagnerLisboa3
 
Proyecto integrador. Las TIC en la sociedad S4.pptx
Proyecto integrador. Las TIC en la sociedad S4.pptxProyecto integrador. Las TIC en la sociedad S4.pptx
Proyecto integrador. Las TIC en la sociedad S4.pptx
241521559
 

Último (10)

pruebas unitarias unitarias en java con JUNIT
pruebas unitarias unitarias en java con JUNITpruebas unitarias unitarias en java con JUNIT
pruebas unitarias unitarias en java con JUNIT
 
POWER POINT YUCRAElabore una PRESENTACIÓN CORTA sobre el video película: La C...
POWER POINT YUCRAElabore una PRESENTACIÓN CORTA sobre el video película: La C...POWER POINT YUCRAElabore una PRESENTACIÓN CORTA sobre el video película: La C...
POWER POINT YUCRAElabore una PRESENTACIÓN CORTA sobre el video película: La C...
 
Desarrollo Web Moderno con Svelte 2024.pdf
Desarrollo Web Moderno con Svelte 2024.pdfDesarrollo Web Moderno con Svelte 2024.pdf
Desarrollo Web Moderno con Svelte 2024.pdf
 
Trabajo Mas Completo De Excel en clase tecnología
Trabajo Mas Completo De Excel en clase tecnologíaTrabajo Mas Completo De Excel en clase tecnología
Trabajo Mas Completo De Excel en clase tecnología
 
International Women's Day Sucre 2024 (IWD)
International Women's Day Sucre 2024 (IWD)International Women's Day Sucre 2024 (IWD)
International Women's Day Sucre 2024 (IWD)
 
EPA-pdf resultado da prova presencial Uninove
EPA-pdf resultado da prova presencial UninoveEPA-pdf resultado da prova presencial Uninove
EPA-pdf resultado da prova presencial Uninove
 
guía de registro de slideshare por Brayan Joseph
guía de registro de slideshare por Brayan Josephguía de registro de slideshare por Brayan Joseph
guía de registro de slideshare por Brayan Joseph
 
Presentación guía sencilla en Microsoft Excel.pptx
Presentación guía sencilla en Microsoft Excel.pptxPresentación guía sencilla en Microsoft Excel.pptx
Presentación guía sencilla en Microsoft Excel.pptx
 
Proyecto integrador. Las TIC en la sociedad S4.pptx
Proyecto integrador. Las TIC en la sociedad S4.pptxProyecto integrador. Las TIC en la sociedad S4.pptx
Proyecto integrador. Las TIC en la sociedad S4.pptx
 
Global Azure Lima 2024 - Integración de Datos con Microsoft Fabric
Global Azure Lima 2024 - Integración de Datos con Microsoft FabricGlobal Azure Lima 2024 - Integración de Datos con Microsoft Fabric
Global Azure Lima 2024 - Integración de Datos con Microsoft Fabric
 

QM at Cambridge Crystallographic Data Centre (CCDC)