Kwinqaku elilandelayo siza kujonga kwiPyMol. Python Molecular Graphics yi inkqubo eya kusivumela ukuba sisebenzisane kwaye sibone iimolekyuli, kwaye sinokufaka ku-Ubuntu enkosi kwiphakheji yayo yeFlatpak. Esi sesinye sezixhobo ezimbalwa zokubonisa umthombo ovulekileyo okhoyo ukuze usetyenziswe kwibhayoloji yolwakhiwo.
Ngokubhekiselele kwinxalenye yePy yegama lale nkqubo, ibhekisa kwinto yokuba iyandiswa umbulelo kulwimi lwenkqubo yePython. Ngokutsho kwayo, inokwandiswa ukwenza uhlalutyo oluntsonkothileyo lwezakhiwo zemolekyuli kusetyenziswa amathala eencwadi akhoyo kwiPython, njengokuba zinjalo INumPy okanye i-pylab.
I-PyMOL ngumthombo ovulekileyo wombukeli we-molecular owenziwe nguWarren Lyford Delano kwaye uthengiswa nguDelano Scientific LLC, eyinkampani ezinikele ekudaleni izixhobo ezifikeleleke kwihlabathi jikelele kwinzululwazi kunye noluntu lwezemfundo. Le nkqubo ikwafanelekile ukuvelisa imifanekiso ephezulu ye-3D yeemolekyuli ezincinci kunye ne-biological macromolecules. I-PyMOL inamandla okulayisha, ukulawula, kunye nokubona iimolekyuli ezivela kwiifomathi ezahlukeneyo kunye nemithombo.. Inkqubo inokulawulwa ngokulula nge-GUI esekwe kwimenyu okanye kwinani elikhulu le iindlela ezimfutshane zokucofa kunye / okanye imibhalo. A iraytracer idityanisiwe ukwenza imifanekiso ekumgangatho ophezulu yeembono ezenziweyo.
Le yimveliso yorhwebo, kodwa uninzi lwekhowudi yemvelaphi yalo iyafumaneka kwindawo yokugcina kuyo GitHub simahla phantsi kwelayisensi evumelekileyo. Le projekthi igcinwa nguSchrödinger kwaye ekugqibeleni ixhaswa ngemali nguye wonke umntu ofumana ilayisensi yePyMOL.
Iimpawu eziqhelekileyo zePyMOL
- Inkqubo inikeza imizobo esemgangathweni. I-ray tracer eyakhelwe-ngaphakathi izisa izithunzi kunye nobunzulu kuwo nawuphi na umcimbi. Singakwazi nokunikela ngaphandle.
- Yenza iividiyo inokuba lula njengokulayisha ezininzi Iifayile zePDB kwaye cinezela dlala.
- Imifanekiso inokukotshwa kwaye incamathiselwe ngqo kwiPowerPoint kunye neKeynote. Imifanekiso emileyo kunye nolandelelwano olunikezelweyo lunokwenziwa ngefomathi ye-PNG kunye neevidiyo ze-QuickTime.
- Las iintetho ezinengqiqo yenza ukujonga kunye nokuhlela kube lula.
- Akhawunti Ukutolika okungaphezulu ilungile, kunye nemiphezulu yemesh nayo iyaxhaswa.
- Los iikhathuni ngePyMOL kulula ukuyila kunye nokunikezela.
- Inkqubo iya kusivumela yilawule kwilayini yomyalelo nakwi GUI.
- Izakhiwo zinokusikwa, zitshintshwe kwaye ziphinde zihlanganiswe kwimpukane kwaye ubhale kwiifayile eziqhelekileyo (PDB, MOL/SDF).
- Olu setyenziso lungafakelwa kwi Jonga, uhlalutye kwaye ulungiselele imifanekiso yegraphical yeeprotheyini kunye nedatha yovavanyo lwesakhiwo (umzk. icrystallographic, i-NMR-based kunye ne-electron microscopy).
- Enye yeendlela ezilungileyo zokulawula i-PyMOL kukusebenzisa izikripthi ezinokuphinda zisetyenziswe, enokubhalwa ngolwimi lomyalelo okanye iPython.
- Ikhowudi yeqonga elinqamlezileyo. Inesiseko sekhowudi enye ehambelana ne-Unix, i-Macintosh kunye ne-Windows, isebenzisa i-OpenGL kunye ne-Python, kunye nesethi encinci yokuxhomekeka kwangaphandle komthombo ovulekileyo.
- Uphuhliso lojongano lomsebenzisi ijolise ikakhulu kwizakhono, hayi ukusetyenziswa lula kubasebenzisi abatsha.
- Kukho ujongano lwenkqubo olujolise kumyalelo omnye we-monolithic.
Ezi zezinye zeempawu zale nkqubo. Banga Nxibelelana nazo zonke ngokweenkcukacha ukusuka kwi Wiki yeprojekthi.
Faka iPyMOL kwi-Ubuntu ngeFlatpak
Le nkqubo inokufumaneka kwi Flathub. Ngokuba faka iPython Molecular Graphics ku-Ubuntu ngeFlatpak, kuyimfuneko ukuba le teknoloji inikwe amandla kwisixhobo sethu. Ukuba usebenzisa Ubuntu 20.04 kwaye awunayo, ungaqhubeka Isikhokelo umntu osebenza naye wabhala kule blog malunga nayo.
Xa unokufaka olu hlobo lwephakheji kwikhompyuter yakho, kufuneka uvule i-terminal (Ctrl + Alt + T) kwaye usebenzise lo myalelo ulandelayo kuyo faka inkqubo ngeFlatpak:
flatpak install --user https://flathub.org/repo/appstream/org.pymol.PyMOL.flatpakref
Ukuba ufuna hlaziya inkqubo, xa uguqulelo olutsha lufumaneka, kwi-terminal kuyimfuneko kuphela ukwenza umyalelo:
flatpak --user update org.pymol.PyMOL
Emva kofakelo, sinako qala inkqubo ukusuka kusetyenziso lwemenyu okanye nasiphi na esinye isiqalisi sesicelo esikhoyo. Singenza kwakhona kwi-terminal (Ctrl + Alt + T) umyalelo:
flatpak run org.pymol.PyMOL
Khupha ngaphandle
Kwimeko apho ufuna Khupha iPython Molecular Graphics kwikhompyuter yakho, ufuna nje ukuvula i-terminal (Ctrl + Alt + T) kwaye usebenze kuyo:
flatpak uninstall org.pymol.PyMOL
I-PyMOL ngumbukeli okwaziyo wemolekyuli kunye nomnikezeli. Ingasetyenziselwa ukulungisa amanani akumgangatho wopapasho, ukwabelana ngeziphumo ezisebenzisanayo, okanye ukuvelisa oopopayi ababonelelwe kwangaphambili. Namhlanje, izazinzulu ezininzi zisebenzisa rhoqo iPyMOL kule misebenzi. Abasebenzisi abafuna ukwazi ngakumbi ngale nkqubo okanye indlela esebenza ngayo, bangakwazi yiya kwi iphepha lewebhu okanye Wiki yeprojekthi.