rasayana file aakruti

rasayana file formatt anedi oka rakamaina dayta file, idhi pratyaekamgaa paramaanu daetaanu varninchadaaniki upayoginchabadutundi. atyanta vistrutamgaa upayoginche vaatilo okati chemical table file formatt, idhi "structure dayta formatt" (sdf) faillanu pooli untundi. avi bahula rasayana nirmaana recordulu mariyu anubandha dayta feeldlanu soochinche text faillu. xyz file formatt anedi oka saadhaarana formatt, idhi saadhaaranamgaa modati panktiloo anuvula sankhyanu istundi, rendavadaanipai vyakhya, taruvaata anhu chihnalu (ledhaa anhu sankhyalu) mariyu cartician coordinatelathoo kuudina aneka panktulu. protein dayta byaank formatt saadhaaranamgaa proteinla kosam upayoginchabadutundi, conny itara rakaala anuvulaku kooda upayoginchabadutundi. aneka itara rakalu krinda vivarinchabaddaayi. oka formatt nundi maroka formatku maarchadaaniki vividha software vyavasthalu andubaatulo unnaayi. 
pratyaekamaina roopaalu.
rasayana samacharam saadhaaranamgaa faillu ledhaa pravahaluga andinchabadutundi mariyu vividha sthaayila documentationlatho aneka formatlu srushtinchabaddaayi. eee aakrutini moodu vidhaluga suchistaruh <br> (chudandi)
rasayana markup bhasha.
rasayana markup bhasha (cml) anedi paramaanu mariyu itara rasayana daetaanu suuchimchadaaniki oka bahiranga pramaanam. open soars prajectlo xml schema, parsing kosam soars code mariyu CMl detatho panicheyadam mariyu kriyaaseela community unnaayi. rasayana markup bhaashatho panicheyadaaniki vyasalu mariyu rasayana shaastram mariyu jeevasaastraala kosam xml marinta vivaramgaa cml gurinchi charchistaayi. CML dayta faillanu jechempaint, gemol, exdrachem mariyu maarvinvyootho sahaa aneka sadhanalu aamodistaayi.
protein dayta byaank formatt.
protein dayta byaank formatt saadhaaranamgaa proteinla kosam upayoginchabadutundi, ayithe dheenini itara rakaala anuvulaku kooda upayoginchavacchu. idhi modata sthira-niluvu varusa-vedalpu aakrutigaa roopondinchabadindi mariyu ippatikee konasagutondi, anduvalla adhikarikamga garishta sankhyalo anuvulu, avasheshaalu mariyu golusulanu kaligi undhi; dheeni phalitamgaa ribosomelu vanti chaalaa pedda nirmaanaalu bahula faillagaa vibhajinchabaddaayi. ayithe, aneka sadhanalu aaa parimitulanu minchina faillanu chadavagalavu. udaaharanaku, ii. kooli 70la ribosome ribosome 4 pdb faillagaa suchinchabadindihi 3i1m, 3i1n, 3i1o mariyu 3i1p. 3i1p avi 4v6c anae oke failuloo ekikrutam cheyabaddaayi.
konni pdb faillaloo autum connectiviteetho paatu sthaanaanni vivarinche aichhika vibhagam untundi. eee faillu konnisaarlu macromolecular assemblylu ledhaa spashtamaina draavanamloo praatinidhyam vahinche anuvulanu vivarinchadaaniki upayoginchabadataayi kabatti, avi chaalaa peddavigaa perugutaayi mariyu tarachugaa kudinchabadataayi. gemol mariyu king vanti konni sadhanalu, ggp chesina aakrutilo pdb faillanu chadavagalavu. doubluedablupdb pdb file formatt mariyu daani exml pratyaamnaaya, pdbml yokka specificationlanu nirvahistundi. augustu augustu pii. dii. bii. formatt specificationlo (version (version chaalaa pedda maarpu jarigindi, mariyu ippatike unna database loe aneka file samasyala parishkaram jarigindi. pii. dii. bii. failuku vilakshanhamaina file podigimpu ".pdb, "konni paatha faillu upayoginchinappatiki".ledhaa".anie annaru. konni molecular modeling sadhanalu praamaanikam kaani pii. dii. bii-shaili faillanu vraastaayi, ivi praathamika aakrutini vaari swantha avasaralaku anugunamgaa marchukuntayi.
gromax formatt.
paramaanu anukarana software packagy gromaclatho upayogam kosam gromax file formatt kutumbam srushtinchabadindi. idhi pdb aakrutini pooli untundi, conny molecular dynamics anukaranala nundi avutputnu nilva cheyadaaniki roopondinchabadindi, kabatti idhi adanapu sankhya khachitatvanni anumatistundi mariyu anukarana pathamlo icchina binduvu vadda kana vegam gurinchi samacharanni alaage sthaanam gurinchi aichhikamgaa unchutundi. idhi anusandhaana samacharanni nilva cheyadaaniki anumatinchadu, idhi gromaxlo pratyeka anuvu mariyu system topology failla nundi pondabadutundi. gromax failuku vilakshanhamaina file podigimpu ".anie arichadu.
chaarm formatt.
chaarm molecular dynamics packagy aneka praamaanika rasayana mariyu jeevarasaayana file formatlanu chadavagaladu mariyu vraayagaladu; ayithe, card (coordinate) mariyu psf (protein structure file) chaalaavaraku chaarmku pratyekamainavi. kaardu aakruti sthira-niluvu varusa-vedalpu, pdb aakrutini pooli untundi mariyu anhu akshaamsaalanu nilva cheyadaaniki pratyaekamgaa upayoginchabadutundi. psf filelo anhu anusandhaana samacharam untundi (idhi anhu bandhaalanu vivaristundi) mariyu anukarananu praarambhinchadaaniki mundu avasaram. upayoginchina saadhaarana file podigimpulu ".crd "mariyu".psf "varusaga.
gsd formatt.
saadhaarana anukarana dayta (gsd) file formatt, praathamikamgaa-conny parimitam kaani-saadhaarana kana anukaranala samarthavanthamaina patanam/rachana kosam srushtinchabadindi-avi hoomed-blue nundi. packagelo paithan module kooda untundi, idhi sulabhamgaa upayoginchagala vaakyanirmaanamtho kuudina hoomed schema gsd faillanu chaduvutundi mariyu vraastundi. 
gamical file formatt.
aneka file formatlanu digumati chesukovadaniki mariyu egumati cheyadaaniki gamical software openbebelnu upayoginchavacchu. ayithe, defaultga, idhi gpr formatnu upayogistundi. eee failu aneka bhaagaalato koodi untundi, oka tagg dwara vaeru cheyabadutundi (!thala,!samacharam,!anuvulu,!bandhaalu,!samanvayakarta,!pakshika chaarjeelu mariyu!mugimpu).
eee formatt kosam pratipaadita maim rakam "application/x-gamical".
saibil line sangnaamaanam.
saibil line sangnaamaanam (sln) anedi oka rasayana rekha sankethaala. chirunavvula aadhaaramgaa, idhi saapeksha stereochemistryni paerkonadaaniki puurti vaakyanirmanaanni kaligi untundi. sln loe markash structure prasnala vivarananu anumatinche goppa prasna vaakyanirmaanam undhi. vaakyanirmaanam kemdras yokka combinatorial libraryla vivaranaku kooda maddatu istundi.
udaaharanalu slans
navvutuu.
saralikruta molecular input line entry system (smiles) anuvulaku oka line sangnaamaanam. smiles string loe connectivity untundi conny conny ledhaa ledhaa coordinatelanu kaligi undavu.
hydrogen anuvulu praatinidhyam vahinchavu. itara anuvulu vaati muulaka chihnalu b, c, n, o, f, p, s, cl, br mariyu i dwara suuchimchabadataayi. =" anae chihnam dwandwa bandhaalanu suuchistumdi mariyu "#" anedi moodu bandhaalanu suuchistumdi. saakhalu () dwara suuchimchabadataayi. valayalu jatala ankelatho suuchimchabadataayi.
konni udaaharanalu
xyz.
xyz file formatt anedi oka saadhaarana formatt, idhi saadhaaranamgaa modati panktiloo anuvula sankhyanu istundi, rendavadaanipai vyakhya, taruvaata anhu chihnalu (ledhaa anhu sankhyalu) mariyu cartician coordinatelathoo kuudina aneka panktulu.
mdl number.
prati praticharya mariyu vaividhyam kosam oka pratyaekamaina gurtimpu sankhyanu emm. dii. ell. sankhya kaligi untundi. eee aakruti rxxnnnnnn. r anedi praticharyanu suuchistumdi, yea database praticharya rikaardunu kaligi undho XXX suuchistumdi. sankhya bhaagam, nnnnnnn, anedi 8 ankela sankhya.
itara saadhaarana roopaalu.
structure dayta formatt" (sdf) files vanti rasayana pattika file formatlu atyanta vistrutamgaa upayoginche parisrama pramaanaalalo okati. avi bahula rasayana nirmaana recordulu mariyu anubandha dayta feeldlanu suuchimchadaaniki kathinamaina aakrutiki kattubadi unde text faillu. eee aakrutini modata molecular design limited (mdl) abhivruddhi chesi prachurinchindi. mol anedi mdl nundi maroka file formatt. idhi "ctfyle formatla" yokka 4va adhyaayamlo namodu cheyabadindi.
pabemlo exml mariyu mariyu file formatlu kooda unnaayi, ivi pabem online database nundi egumati empikalu. avi rendoo vachana aadhaaritamainavi (ASN1 anedi chaalaa tarachugaa binary formatt).
diguva pattikalo pedda sankhyalo itara formatlu jabita cheyabaddaayi.
formatla madhya marpidi.
openbable mariyu joylib anevi file formatla madhya maarchadaaniki pratyaekamgaa roopondinchina open soars tools uchitamgaa labhistaayi. vaari rasayana nipunula vyavasthalu pedda anuvu rakam marpidi pattikalaku maddatu istayi.
udaaharanaku, epinephrine failunu maarchadaaniki.sdf nundi cml varaku kamaandni upayoginchandi
phalitamgaa vachhe file epinephrine.cml.
iodeta anedi quantum chemistry, molecular dynamics mariyu plain-wave density-functional-theory software prograamla dwara saadhaaranamgaa upayoginche vividha file formatlanu parsing, nilva cheyadam mariyu marchadam kosam uchita mariyu open-soars paithan library. idhi vividha software packagela kosam input faillanu roopondinchadaaniki anuvaina frameworku kooda maddatu istundi. maddatu unna formatla puurti jabita kosam, dayachesi HTTPS:// iodata kuu vellandi.rededox.io/en/latest/formatlu.hetch. tii. emm. ell.
paramaanu nirmaanaalanu chuudataaniki mariyu savarinchadaaniki uddesinchina aneka sadhanalu aneka formatlalo faillaloo chadavagalavu mariyu vaatini itara formatlalo vrayagalavu. tools jechempint (chemistry development kitt aadhaaramgaa), xdrawchem (openbable aadhaaramgaa), chaim, gemol, gemol mariyu discovery studio eee vargamloki vastaayi.
rasayana maim project.
"chemical maim" anedi rasayana pravaahaalaku maim rakalanu jodinchadaaniki oka vaastava vidhanam.
eee project janavari mae praarambhamaindi, mariyu mae mae sern loe jarigina modati antarjaateeya samavesamlo chemistry workshop samayamlo modata prakatinchabadindi... internet musaida yokka modati samskarana 1994 mae-october samayamlo prachurinchabadindi, mariyu rendava savarinchina samskarana 1995 april-september samayamlo prachurinchabadindi. 1996 augustulo jarigina ipac samavesamlo sii. pii. ii. pii. (printed und electronic publications kamitee) kii samarpinchina oka kaagitam charchaku andubaatulo undhi.
undhi eee rachana adhikarikamga jcmlo prachurinchabadindi.
maddatu.
linux/unix kosam, aakruteekarana faillu "chemical-maim-dayta" packagega andubaatulo unnaayi.deb, arpm mariyu taar.web sarvarlo rasayana maim rakalanu namodu cheyadaaniki gz formatlu. prograamlu appudu eee formatla kosam veekshakudigaa, editargaa ledhaa processorga namodu chesukovacchu, tadwara rasayana maim rakalaku puurti maddatu andubaatulo untundi.
rasayana dayta yokka muulaalu.
ikkada swechchagaa labhinche paramaanu dayta muulaala sankshipta jabita undhi. internetlo ikkada jabita cheyabadina daanikante chaalaa ekkuva vanarulu unnaayi. eee muulaalaku linkulu krindi soochanalalo ivvabaddaayi.

