10/15/2021 0 Comments Mdl Draw
Used 1.8 million compounds to create a testing database Our made to measure replacement kitchen doors & draw fronts are ultra-. Master Drawing List: MDL: Microwave Development Laboratories (Needham, MA) MDL: Message Definition Language: MDL: Methane Drainage Licence (UK) MDL:ChemAxon Clients Industrial Clients: 180 Academic Clients: >600 For specific information: Enter the quantity of units and select your delivery method - Simple Kitchen Doors. MDL - What does MDL stand for The Free Dictionary.ChemAxon aromatizes any 4n+2 ring system ISIS Kekulé structure ChemAxon Resonant structure MDL® treats 5-membered heterocycles as non-aromatic Complex Search (1) tautomers double bond stereochemistryComplex Search (2) multiple substituents valenceComplex Search (3) ring size chain no substituentSubstructure Search Comparison (1) 25 out of 51 searches showed identical results MDL® ChemAxon Query 3 hits 3 hits 79 hits 79 hits 5545 hits 5545 hits 6087 hits 6087 hitsSubstructure Search Comparison (2) Query ChemAxon MDL® 43 hits 10 hits Absent New Query 43 Hits Change Bond DefinitionSubstructure Search Comparison (3) Query ChemAxon MDL® 153 hits 146 hits AbsentDifferences in MDL® Aromatic Definition Query 1 Query 2 MDL® uses a dual definition for aromaticity of 5-membered rings MDL® uses a precise definition for aromaticity of 6-membered ringsSubstructure Search Comparison (3) MDL® Query ChemAxon 157 hits 155 hits AbsentSubstructure Search Comparison (4) Query ChemAxon MDL® 4959 hits 5020 hits AbsentSubstructure Search Comparison (5) MDL® Query ChemAxon 7810 hits 7810 hits 3622 hits 3622 hitsSubstructure Search Comparison (6) MDL® Query ChemAxon 51906 hits 51906 hits 7015 hits 7015 hitsNOT Lists MDL® Query ChemAxon 1 hit 4 hitsBidentate R groups MDL® ChemAxon N/A hits 656 hitsAtom Types MDL® can not specify aromatic or aliphatic atoms ChemAxon can specify aromatic or aliphatic atoms Query ChemAxon Hits Aromatic 14 Aliphatic 216 Aromatic/ Aliphatic 230Similarity Search Comparison (1) Query ChemAxon MDL® 0 hits (70%) 4 hits (75%) ChemAxon HitsSimilarity Search Comparison (2) MDL® Query ChemAxon 308 hits 302 hitsSubstructure Search Performance Comparison Query MDL® ChemAxon Hits Time(s) Hits Time(s) 513 287 4 287 3 99 2 99 0 110 3 110 0Similarity Search Performance Comparison Query ChemAxon MDL® Hits Time(s) Hits Time(s) 3 21 3 2 106 15 201 1 138 29 151 1 308 47 302 2Complex Search Performance Comparison Query MDL® ChemAxon Hits Time(s) Hits Time(s) 33 3 33 3 2120 11 3 11 8 627 2 627 1 Proprietary (opaque) data/table structure - Can give unexpected results in similarity searches Technical Comparison Transparency ISIS ChemAxon - Is more logical and chemically meaningful in searches Structure standardization 25753 hits in database 9 hits in database 1105 hits in database 92 hits in databaseAvailable Calculations Elemental analysis Charge distribution Polarizability pKa logP logD Major microspecies Polar surface area Hückel Analysis H-bond donor-acceptor Refractivity Calculation Interface Marvin GUI Command line API Calculator Plugins
![]() ![]() Clear and straightforward understanding of ISIS®: 31 hours, Pipeline® Pilot & ISIS® JChem: Oracle®, MySQL®, SQL Server, PostgreSQL, Access™, DB2 JChem: Sun Solaris®, Windows® Servers, Linux®, Irix®, MAC® Simple SDFile processing and manipulationTechnical Comparison Example of processing SD files in MDL® ISIS/HostTechnical Comparison Example of processing SD files in ChemAxon Lack of necessary tools to process large SDFiles
0 Comments
Leave a Reply. |
AuthorAngie ArchivesCategories |