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   sphinx-quickstart on Mon Dec  4 11:58:09 2017.
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=====================
Compound DataBases
=====================

All databases are in the office machine

DrugBank
------------

- Path:  /shared/data-nbdcalc01/BigLibraries/DrugBank/ligprep_DrugBankALL

- Compounds: 6837

- LigPrep: yes


ZINC-2019
-------------

- Path:  /shared/data-nbdcalc01/BigLibraries/ZINC_3D_Stnd_InStock_pHMid_250_500M_2019

- Compounds: 10904248

- LigPrep: ?


Chemistrix
--------------

- Path:  /shared/data-nbdcalc01/ChemistriX/VIRTUAL_BIUR_POR_MW/sdfs

- Compounds: 946224

- LigPrep: yes


Fragments
-----------

- Path:  /shared/data-nbdcalc01/Databases/docking_glide/Fragments/fragments_clean_inStock_ligprep.sd

- Compounds: 51101

- LigPrep: yes


Macrocycles
-------------

- Path:  /shared/data-nbdcalc01/Databases/docking_glide/Macrocycles/sdfs

- Compounds: Analyticon (5723), Asinex (7596), Chembridge(67337), Chemdiv(10726), PrincetonBio(6915) --> 100K compounds

- LigPrep: yes


Natural Products
-------------------

- Path:  /shared/data-nbdcalc01/Databases/docking_glide/Natural_products/sdfs

- Compounds: Asinex (741091), Chemdiv(32228), DiscoveryProbe(2063), Otawa (8523), Timtec (5564) --> 800K compounds

- LigPrep: yes