The Cambridge Structural Database (CSD) 2018.3 Win/Mac/Linux
TheCambridgeStructuralDatabase(CSD)2018.3 
CambridgeCrystallographicDataCentre(CCDC)ispleasedtoannouncetheavailabilityofTheCambridgeStructuralDatabase(CSD)2018.3,isapowerfulandhighlyflexiblesuiteofsoftwaretoolsandstructuralknowledge-bases.TheCSD-Systemenablesyoutoexploreandutilisetheknowledgecontainedwithinmorethan900,000crystalstructures.

TheCambridgeStructuralDatabase2018-What’sNew:

TheCSD–Theworld’sessentialdatabaseofcrystalstructuresTheCambridgeStructuralDatabase(CSD)istheworld’scomprehensiveandup-todatedatabaseoffullyvalidatedcrystalstructures.The2018releasecontainsover900,000entries(CSDversion5.39)–anincreaseofmorethan60,000entries!Usedbyscientistsworldwide,theCSDprovidesthecompletecrystalstructuredatabaseforchemistsworkingwithorganicandmetal-organiccompounds.ThenumberofstructuressolelypublishedthroughtheCSDhascontinuedtogrowwitharecordbreaking5,247newCSDCommunicationsthisyear.

The2018CSDreleasealsocontainstargetedenhancementstoexistingentries.Over62,000entrieshavebeenbeenupdatedtogiveadditionalinformationandensuremoreconsistentsearchresults.Enhancementsthisyearinclude:
-Additionofvalidatedmetaloxidationstatestoover21,000entries
-Enhancementofover6,000historicalentriesfromthe1970sand1980s
-Reviewoftextfieldsincludingrefinement,disorder,CSDclassandbioactivity
-InclusionofarticleDOIsforolderentries
WehavealsobeenworkinghardtoreplacetheunderlyingtechnologiesintheCSDsystemandthishasallowedusforthefirsttimetoprovidedirectdisplaywithinMercuryoftheanisotropicdisplacementparameters(ADPs)forover220,000entries.Thisisjustthestartandwewillbebuildingonthisfoundationinfuturereleases.

CSD-System–Harnessknowledge-basedscience

ForallacademicusersthroughCSD-EnterpriseandforallindustrialCSDusers

TheCSD-SystembringsyouessentialstructuralchemistrycapabilitiestodeliverknowledgefromtheCSD:powerful2D/3Dsearch,extensivegeometryandinteractionanalysis,highimpactgraphics,aswellasconnectivityviatheCSDPythonAPI.

ThisyearwehaveintroducedanewsuiteoffeaturesinMercurytohelpyouvisualise,understandandmodifythesymmetryofcrystalstructuresincludingtheabilityto:
-ViewalongunitcellorMillerdirections
-LinkdirectlytoInternationalTablesVolumeA(Space-groupsymmetry)online
-Reducesymmetryfromthecurrentspacegrouptoanyvalidsubgroup

In2017,wehavealsointroducedanewversionofWebCSD(v2)whichis:
-Fullycross-platform–fordesktop,tabletandmobile
-Current–withup-to-the-minutedataupdates
-Searchable–by2Dstructure,unitcellandtext/numericfields

FurtherenhancementstotheCSD-Systemsoftwareinclude:
-ImprovedsearchinginConQuest,includingmoreeffectivereducedcellsearch
-ImprovedhandlingofbridgedringsinMogul
-AnewcontactgroupinIsoStar–organiciodine

CSD-Discovery–Discovernewmolecules

ForallacademicusersthroughCSD-EnterpriseandforindustrialusersupgradingtoCSDDiscoveryorCSD-Enterprise

CSD-Discoveryprovidesinoneplaceallthetoolsyouneedfordiscoveringnewmolecules.

ThisyearwehaveintroducedthenewapplicationCSD-CrossMiner–aninteractiveandhighlyversatilepharmacophorequerytool.CSD-CrossMinerisprovidedwithready-tousedatabasesfornavigatingboththeCSDandprotein-ligandbindingsitesfromthePDB.Thisdeliversanoverallinteractivesearchexperiencewithapplicationareasincludinginteractionsearching,scaffoldhoppingandtheidentificationofnovelfragmentsforspecificproteinenvironments.

OtherimprovementsmadetoCSD-Discoveryinclude:
-ImprovementstoCSDConformerGeneratortobetteraccountforsparsedistributionsandrarerringconformations
-AnewCSDPythonAPImenuinHermesallowingyoutocreateandrunyourownPythonscriptswithintheHermesapplication
-Cavityviewingandhighlightingofproteins
-ImprovementstoGOLDforconfigurationofconstraints
-Exposureofpharmacophoric-drivenconstraintsfordocking

CSD-Materials–Engineernewmaterials

ForallacademicusersthroughCSD-EnterpriseandforindustrialusersupgradingtoCSD-MaterialsorCSD-Enterprise

CSD-Materialshelpsyouexploreexcitingnewmaterialsthroughanalysingintra-andintermolecularinteractionswithinthelattice,allowingyoutounderstandyourmaterial’sbehaviourandrefineitsproperties.

WehavenowimprovedDASH,ourapplicationforstructuresolutionfromPXRDdata,tosolvecrystalstructuresfasterandmoreconsistently.New,moreeffectivesimulatedannealingparametershavebeenintroducedtoDASHresultingfromafocusedresearchstudyincollaborationwiththeUniversityofReading.
   

Product:TheCambridgeStructuralDatabase(CSD)
Version:2018.3*
SupportedArchitectures:32bit/64bit
WebsiteHomePage:https://www.ccdc.cam.ac.uk/
Language:multilanguage
SystemRequirements:PC/MacOsx/Linux
SupportedOperatingSystems:Windows7evenornewer/macOS(64bit)10.10,10.11,10.12and10.13
/RedHatEnterprise6and7,CentOS6and7,Ubuntu12,14and16