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Putting together the pieces:
Building a reaction-centric
electronic lab notebook for
mobile devices
Alex M. Clark, Ph.D.
November 2013

© 2013 Molecular Materials Informatics, Inc.
http://molmatinf.com
MOLECULAR MATERIALS INFORMATICS

2

Introduction

mainframes
minicomputers

personal computers
portable laptops

mobile tablets
smartphones

• The mobile platform is revolutionary: a clean break
-

entirely new user interface / user experience
no backward compatibility
highly constrained resources
applicable to entirely new situations
MOLECULAR MATERIALS INFORMATICS

3

Disruption
• Entire software industry ➠ mobile, like it or not

incredibly
simple

no learning
curve

just
works

app user
expectations

delightful
to use

cheap

trivial
install
MOLECULAR MATERIALS INFORMATICS

Technical Challenges
• Tiny screens (palm-sized)
• Fingers instead of mouse
• Reduced computing power
• Limited storage
• Delegate tasks to cloud servers:
split between UI & API
• Multiple platforms

4
MOLECULAR MATERIALS INFORMATICS

Chemistry App Ecosystem
• Reference data
• Education
• Structure drawing
• Database searching
• 3D viewing
• Reactions & collections
• Property calculation
• Model building
• Graphical presentation
• Data sharing

5
MOLECULAR MATERIALS INFORMATICS

Reaction Lab Notebook?
• Electronic Lab Notebooks: huge business
• Some products targeting iPad or mobile web
• Reaction-centric lab book app:
-

should understand chemistry
easy access to reference information
incorporate green chemistry metrics
make it easy to share or centralise data
appeal to academia & industry

6
MOLECULAR MATERIALS INFORMATICS

7

Reaction Canvas
• Reactants and products: atoms & bonds (mostly)

o

• Component separation: layout dependent
• Reagents, solvents, conditions: essentially
meaningless
Hong et al, JACS,
135, 11704 (2013)
MOLECULAR MATERIALS INFORMATICS

8

Reaction Representation
• Markup as component structures:
reactants

reagents

products

• Properties can be associated with each
component, e.g. name, stoichiometry
• Draw each structure separately
MOLECULAR MATERIALS INFORMATICS

Sketcher
• Drawing reactants & products
on an iPhone is quick

• Reagents & solvents added
subsequently

9
MOLECULAR MATERIALS INFORMATICS

Organometallics
• Global & local style conventions anathema to
machine-readability...
bonding?
oxidation state?

carbonyl?

graphic
object

salt?

formula?

10
MOLECULAR MATERIALS INFORMATICS

Organometallic Anatomy
• Commonly used connection table formats are
unable to provide aesthetics or accuracy

11
MOLECULAR MATERIALS INFORMATICS

12

SketchEl Format
SketchEl!(8,7)
Ru=0.0143,-1.3143;0,0,i0
H=2.2104,-1.3143;0,0,i0
H=1.5672,0.2386;0,0,i0
P|Ph{3}=0.0143,-3.9763;0,0,i0,
➥aSketchEl!(20002C22)000A*
P|Ph{3}=0.0143,1.3477;0,0,i0,
➥aSketchEl!(20002C22)000A*
P|Ph{3}=-1.9857,-1.3143;0,0,i0,
➥aSketchEl!(20002C22)000A*
C=-1.3975,-2.7260;0,0,e0
O=-2.4581,-3.7867;0,0,i0
1-2=1,0
1-3=1,0
1-4=0,0
1-5=0,0
1-6=0,0
1-7=0,0
C55H47OP3Ru
7-8=2,0
917.9517 g/mol
!End

J. Chem. Inf. Model., 52, 3149 (2011)

• Used by open source
SketchEl & mobile apps
• Core principles:
-

extreme minimalism
extensibility (forward)
zero-order bonds
virtual hydrogen control
inline abbreviations

• Lowest common
denominator:
SketchEl

MDL Molfile
MOLECULAR MATERIALS INFORMATICS

Extensible DataSheet
• Need a well designed format
• Surprisingly few widespread
options, all inadequate:
- MDL SDfile/RDfile
- tab/comma-separated text
- Excel
• Tabular, typed columns
• Native molecules
• Extensible meta-layers

13
MOLECULAR MATERIALS INFORMATICS

14

DataSheet XML
<?xml version="1.0" encoding="UTF-8"?>
<DataSheet>
<Summary>
<Title>Reaction Components</Title>
<Description><![CDATA[Compounds involved in amide formation reaction]]></Description>
</Summary>
<Header nrows="6" ncols="4">
<Column name="Molecule" type="molecule" id="1">Molecular structure</Column>
<Column name="Role" type="string" id="2">Role in reaction</Column>
<Column name="MW" type="real" id="3">Molecular weight (g/mol)</Column>
<Column name="MF" type="string" id="4">Molecular formula</Column>
</Header>
<Content>
<Row id="1">
<Cell id="1"><![CDATA[SketchEl!(10,10)
C=-0.8571,-0.7714;0,0,i0
C=0.4419,-0.0214;0,0,i2
C=1.7409,-0.7714;0,0,i2
C=-2.1562,-0.0214;0,0,i1
C=-3.4552,-0.7714;0,0,i1
C=-3.4552,-2.2714;0,0,i1
C=-2.1562,-3.0214;0,0,i1
C=-0.8571,-2.2714;0,0,i1
C=3.0400,-0.0214;0,0,i0
N=4.3391,0.7286;0,0,i0
1-2=1,0
2-3=1,0
1-4=1,0
4-5=2,0
5-6=1,0
6-7=2,0
7-8=1,0
8-1=2,0
3-9=1,0
9-10=3,0
!End]]></Cell>
<Cell id="2"><![CDATA[reactant 1]]></Cell>
<Cell id="3">131.174</Cell>
<Cell id="4"><![CDATA[C9H9N]]></Cell>
</Row>
<Row id="2">
...

• Minimalistic baseline
• Data types:
- molecule
- string
- boolean

- integer
- real
- extend

• Header, column
definitions
• Content: row-major
• Streamable
MOLECULAR MATERIALS INFORMATICS

Reaction Aspect
<?xml version="1.0" encoding="UTF-8"?>
<DataSheet>
<Summary>
<Title>Amide Formation</Title>
<Description><![CDATA[]]></Description>
</Summary>
<Header nrows="1" ncols="15">
<Column name="ReactantMol1" type="molecule" id="1"/>
<Column name="ReactantName1" type="string" id="2"/>
<Column name="ReactantStoich1" type="string" id="3"/>
<Column name="ReactantMol2" type="molecule" id="4"/>
<Column name="ReactantName2" type="string" id="5"/>
<Column name="ReactantStoich2" type="string" id="6"/>
<Column name="ProductMol1" type="molecule" id="7"/>
<Column name="ProductName1" type="string" id="8"/>
<Column name="ProductStoich1" type="string" id="9"/>
<Column name="ReagentMol1" type="molecule" id="10"/>
<Column name="ReagentName1" type="string" id="11"/>
<Column name="ReagentMol2" type="molecule" id="12"/>
<Column name="ReagentName2" type="string" id="13"/>
<Column name="ReagentMol3" type="molecule" id="14"/>
<Column name="ReagentName3" type="string" id="15"/>
</Header>
<Extension>
<Ext type="org.mmi.aspect.Reaction" name="Reaction">
<![CDATA[nreactants=2
nproducts=1
nreagents=3
]]>
</Ext>
</Extension>
<Content>
<Row id="1">
<Cell id="1"><![CDATA[SketchEl!(10,10)
C=-0.8571,-0.7714;0,0,i0
C=0.4419,-0.0214;0,0,i2
C=1.7409,-0.7714;0,0,i2
C=-2.1562,-0.0214;0,0,i1
C=-3.4552,-0.7714;0,0,i1
C=-3.4552,-2.2714;0,0,i1
C=-2.1562,-3.0214;0,0,i1
...

• An aspect is an extension field
• Implies additional behaviour &
visualisation features
• Parser recognition optional:
- fallback to baseline specification
- datasheet still highly editable
- backward and forward
compatible
• org.mmi.aspect.Reaction:
- comparable to MDL RDfile
- includes reagent structures,
stoichiometry
- readily extendable

15
MOLECULAR MATERIALS INFORMATICS

Yield101

• Prototype lab notebook already exists on the market
• Designed for undergraduates, more general use

16
MOLECULAR MATERIALS INFORMATICS

Quantities
• Adds quantities to the Reaction
aspect: auto-interconverted
• Green chemistry:
- solvent reference
- process mass intensity
calculation
• Automatic lookup of structures,
cross reference to Mobile
Reagents
• Graphics creation
• Private & public sharing of data

17
MOLECULAR MATERIALS INFORMATICS

18

Graphics Creation
hardcopy:
print or
export
PDF
MOLECULAR MATERIALS INFORMATICS

19

Public Sharing
• Scheme
uploaded
• Public
• Persistent
• URL access
• Formats
• Graphics
MOLECULAR MATERIALS INFORMATICS

19

Public Sharing
• Scheme
uploaded
• Public
• Persistent
• URL access
• Formats
• Graphics
MOLECULAR MATERIALS INFORMATICS

Manuscripts

• Export MS Word/Excel documents: DrawingML
• Encapsulated PostScript (EPS)
• Scalable Vector Graphics (SVG)

20
MOLECULAR MATERIALS INFORMATICS

Reaction Lab Notebook
Core Technology

• structure drawing
• reaction drawing
• quantity calculation
• green metrics
• graphics
• public databases
• data sharing

Enhancements

• professional chemists
• calculation services
• reference data
• green chemistry
• usability
• data centralisation
• sustainable business

21
MOLECULAR MATERIALS INFORMATICS

22

The Green Lab Notebook (GLN)
Transforms
Tutorial

Experiment
Folders

Feedstocks
Solvents

Green
Chemistry
Principles

Scratch
Sheet

Templates
MOLECULAR MATERIALS INFORMATICS

Folders of Experiments
• Groups of experiments
• Stored locally on device:
network optional
• Synchronised to central
location
• Expand on the basic reaction
definition...

23
MOLECULAR MATERIALS INFORMATICS

24

Reaction Experiments
• Multistep reaction editor, more supporting fields

Multistep:
★ reactant
★ reagent
★ intermediate
★ product
★ waste

★ quantities
★ conditions
★ literature
★ freeform
★ metadata
MOLECULAR MATERIALS INFORMATICS

Green Metrics
Process Mass Intensity (PMI) =

E-factor =

Atom Economy =

mass of all reactants
mass of products

mass of waste
mass of products

Σ molecular weight reactants
Σ molecular weight products

• Databases: e.g. Toxics Release Inventory (TRI), Persistent
Bioaccumulative Toxic Chemicals (PBT)
• Curate as structure-searchable database, automatic recall

25
MOLECULAR MATERIALS INFORMATICS

Green Solvents

• Environmental data from ACS GCI & GSK

26
MOLECULAR MATERIALS INFORMATICS

Feedstocks
• Reference collection:
- info about supply chain
- encourage renewable use
• Link lab-available quantities to
experiment records
• Could synchronise with
inventory software
• Lookup in vendor catalogs...

27
MOLECULAR MATERIALS INFORMATICS

28

Vendor Lookup
• MetaSearch
engine:
- PubChem
- ChEBI
- ChemSpider
• Vendor links
available
• Can integrate
more services
MOLECULAR MATERIALS INFORMATICS

Templates
• Editable list
• Advanced
placement
algorithms
• Complicated ring
systems
• Inorganic ligands

Journal of Cheminformatics, 2:8 (2010)

29
MOLECULAR MATERIALS INFORMATICS

30

Reaction Transforms
4
1

2

3

6

4
5

1

2

6

3
5

• Provide a pre-curated list of "green"
reaction transforms
• Promote user entered experiments
into transforms (numbering, clipping)
• Associate with:
-

reagents, catalysts & solvents
stoichiometry & quantities
yield & experimental conditions
literature & green reference data
MOLECULAR MATERIALS INFORMATICS

Matching Transforms
Reactants Products

• Search by Reactants or
Products
• Defer to webservice
• User-defined transforms
& server collection

• Use sketch coordinates of query & transform
molecules to produce consistent orientations
• Allow filtering & sorting by yield, green metrics,
availability of ingredients, etc.

31
MOLECULAR MATERIALS INFORMATICS

32

Tutorials
• Learned the hard way: intolerance for steep
learning curves
• Scientific software is inherently complicated
• Two strategies:
- workthrough tutorials
- feature level-up: unlock

?

• Careful to associate features with value
MOLECULAR MATERIALS INFORMATICS

Consumer vs. Enterprise
• Business paradox:
- apps expected to be low cost
- not all markets are high volume
Consumer

• App is cheap
• Webservices are free
• Data access unsecured
• No integration

Enterprise

• App cost negligible
• Services licensed
• Secure in-house data
• Hybrid infrastructure

33
Acknowledgments
• GDCh organisers
• RSC & ChemSpider,
Eidogen-Sertanty,
InfoChem, CDD,
PubChem, ChEBI,
CollabChem
• Inquiries to
info@molmatinf.com

http://molmatinf.com
http://molsync.com
http://cheminf20.org
@aclarkxyz

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Reaction Lab Notebooks for Mobile Devices - Alex M. Clark - GDCh 2013

  • 1. Putting together the pieces: Building a reaction-centric electronic lab notebook for mobile devices Alex M. Clark, Ph.D. November 2013 © 2013 Molecular Materials Informatics, Inc. http://molmatinf.com
  • 2. MOLECULAR MATERIALS INFORMATICS 2 Introduction mainframes minicomputers personal computers portable laptops mobile tablets smartphones • The mobile platform is revolutionary: a clean break - entirely new user interface / user experience no backward compatibility highly constrained resources applicable to entirely new situations
  • 3. MOLECULAR MATERIALS INFORMATICS 3 Disruption • Entire software industry ➠ mobile, like it or not incredibly simple no learning curve just works app user expectations delightful to use cheap trivial install
  • 4. MOLECULAR MATERIALS INFORMATICS Technical Challenges • Tiny screens (palm-sized) • Fingers instead of mouse • Reduced computing power • Limited storage • Delegate tasks to cloud servers: split between UI & API • Multiple platforms 4
  • 5. MOLECULAR MATERIALS INFORMATICS Chemistry App Ecosystem • Reference data • Education • Structure drawing • Database searching • 3D viewing • Reactions & collections • Property calculation • Model building • Graphical presentation • Data sharing 5
  • 6. MOLECULAR MATERIALS INFORMATICS Reaction Lab Notebook? • Electronic Lab Notebooks: huge business • Some products targeting iPad or mobile web • Reaction-centric lab book app: - should understand chemistry easy access to reference information incorporate green chemistry metrics make it easy to share or centralise data appeal to academia & industry 6
  • 7. MOLECULAR MATERIALS INFORMATICS 7 Reaction Canvas • Reactants and products: atoms & bonds (mostly) o • Component separation: layout dependent • Reagents, solvents, conditions: essentially meaningless Hong et al, JACS, 135, 11704 (2013)
  • 8. MOLECULAR MATERIALS INFORMATICS 8 Reaction Representation • Markup as component structures: reactants reagents products • Properties can be associated with each component, e.g. name, stoichiometry • Draw each structure separately
  • 9. MOLECULAR MATERIALS INFORMATICS Sketcher • Drawing reactants & products on an iPhone is quick • Reagents & solvents added subsequently 9
  • 10. MOLECULAR MATERIALS INFORMATICS Organometallics • Global & local style conventions anathema to machine-readability... bonding? oxidation state? carbonyl? graphic object salt? formula? 10
  • 11. MOLECULAR MATERIALS INFORMATICS Organometallic Anatomy • Commonly used connection table formats are unable to provide aesthetics or accuracy 11
  • 12. MOLECULAR MATERIALS INFORMATICS 12 SketchEl Format SketchEl!(8,7) Ru=0.0143,-1.3143;0,0,i0 H=2.2104,-1.3143;0,0,i0 H=1.5672,0.2386;0,0,i0 P|Ph{3}=0.0143,-3.9763;0,0,i0, ➥aSketchEl!(20002C22)000A* P|Ph{3}=0.0143,1.3477;0,0,i0, ➥aSketchEl!(20002C22)000A* P|Ph{3}=-1.9857,-1.3143;0,0,i0, ➥aSketchEl!(20002C22)000A* C=-1.3975,-2.7260;0,0,e0 O=-2.4581,-3.7867;0,0,i0 1-2=1,0 1-3=1,0 1-4=0,0 1-5=0,0 1-6=0,0 1-7=0,0 C55H47OP3Ru 7-8=2,0 917.9517 g/mol !End J. Chem. Inf. Model., 52, 3149 (2011) • Used by open source SketchEl & mobile apps • Core principles: - extreme minimalism extensibility (forward) zero-order bonds virtual hydrogen control inline abbreviations • Lowest common denominator: SketchEl MDL Molfile
  • 13. MOLECULAR MATERIALS INFORMATICS Extensible DataSheet • Need a well designed format • Surprisingly few widespread options, all inadequate: - MDL SDfile/RDfile - tab/comma-separated text - Excel • Tabular, typed columns • Native molecules • Extensible meta-layers 13
  • 14. MOLECULAR MATERIALS INFORMATICS 14 DataSheet XML <?xml version="1.0" encoding="UTF-8"?> <DataSheet> <Summary> <Title>Reaction Components</Title> <Description><![CDATA[Compounds involved in amide formation reaction]]></Description> </Summary> <Header nrows="6" ncols="4"> <Column name="Molecule" type="molecule" id="1">Molecular structure</Column> <Column name="Role" type="string" id="2">Role in reaction</Column> <Column name="MW" type="real" id="3">Molecular weight (g/mol)</Column> <Column name="MF" type="string" id="4">Molecular formula</Column> </Header> <Content> <Row id="1"> <Cell id="1"><![CDATA[SketchEl!(10,10) C=-0.8571,-0.7714;0,0,i0 C=0.4419,-0.0214;0,0,i2 C=1.7409,-0.7714;0,0,i2 C=-2.1562,-0.0214;0,0,i1 C=-3.4552,-0.7714;0,0,i1 C=-3.4552,-2.2714;0,0,i1 C=-2.1562,-3.0214;0,0,i1 C=-0.8571,-2.2714;0,0,i1 C=3.0400,-0.0214;0,0,i0 N=4.3391,0.7286;0,0,i0 1-2=1,0 2-3=1,0 1-4=1,0 4-5=2,0 5-6=1,0 6-7=2,0 7-8=1,0 8-1=2,0 3-9=1,0 9-10=3,0 !End]]></Cell> <Cell id="2"><![CDATA[reactant 1]]></Cell> <Cell id="3">131.174</Cell> <Cell id="4"><![CDATA[C9H9N]]></Cell> </Row> <Row id="2"> ... • Minimalistic baseline • Data types: - molecule - string - boolean - integer - real - extend • Header, column definitions • Content: row-major • Streamable
  • 15. MOLECULAR MATERIALS INFORMATICS Reaction Aspect <?xml version="1.0" encoding="UTF-8"?> <DataSheet> <Summary> <Title>Amide Formation</Title> <Description><![CDATA[]]></Description> </Summary> <Header nrows="1" ncols="15"> <Column name="ReactantMol1" type="molecule" id="1"/> <Column name="ReactantName1" type="string" id="2"/> <Column name="ReactantStoich1" type="string" id="3"/> <Column name="ReactantMol2" type="molecule" id="4"/> <Column name="ReactantName2" type="string" id="5"/> <Column name="ReactantStoich2" type="string" id="6"/> <Column name="ProductMol1" type="molecule" id="7"/> <Column name="ProductName1" type="string" id="8"/> <Column name="ProductStoich1" type="string" id="9"/> <Column name="ReagentMol1" type="molecule" id="10"/> <Column name="ReagentName1" type="string" id="11"/> <Column name="ReagentMol2" type="molecule" id="12"/> <Column name="ReagentName2" type="string" id="13"/> <Column name="ReagentMol3" type="molecule" id="14"/> <Column name="ReagentName3" type="string" id="15"/> </Header> <Extension> <Ext type="org.mmi.aspect.Reaction" name="Reaction"> <![CDATA[nreactants=2 nproducts=1 nreagents=3 ]]> </Ext> </Extension> <Content> <Row id="1"> <Cell id="1"><![CDATA[SketchEl!(10,10) C=-0.8571,-0.7714;0,0,i0 C=0.4419,-0.0214;0,0,i2 C=1.7409,-0.7714;0,0,i2 C=-2.1562,-0.0214;0,0,i1 C=-3.4552,-0.7714;0,0,i1 C=-3.4552,-2.2714;0,0,i1 C=-2.1562,-3.0214;0,0,i1 ... • An aspect is an extension field • Implies additional behaviour & visualisation features • Parser recognition optional: - fallback to baseline specification - datasheet still highly editable - backward and forward compatible • org.mmi.aspect.Reaction: - comparable to MDL RDfile - includes reagent structures, stoichiometry - readily extendable 15
  • 16. MOLECULAR MATERIALS INFORMATICS Yield101 • Prototype lab notebook already exists on the market • Designed for undergraduates, more general use 16
  • 17. MOLECULAR MATERIALS INFORMATICS Quantities • Adds quantities to the Reaction aspect: auto-interconverted • Green chemistry: - solvent reference - process mass intensity calculation • Automatic lookup of structures, cross reference to Mobile Reagents • Graphics creation • Private & public sharing of data 17
  • 18. MOLECULAR MATERIALS INFORMATICS 18 Graphics Creation hardcopy: print or export PDF
  • 19. MOLECULAR MATERIALS INFORMATICS 19 Public Sharing • Scheme uploaded • Public • Persistent • URL access • Formats • Graphics
  • 20. MOLECULAR MATERIALS INFORMATICS 19 Public Sharing • Scheme uploaded • Public • Persistent • URL access • Formats • Graphics
  • 21. MOLECULAR MATERIALS INFORMATICS Manuscripts • Export MS Word/Excel documents: DrawingML • Encapsulated PostScript (EPS) • Scalable Vector Graphics (SVG) 20
  • 22. MOLECULAR MATERIALS INFORMATICS Reaction Lab Notebook Core Technology • structure drawing • reaction drawing • quantity calculation • green metrics • graphics • public databases • data sharing Enhancements • professional chemists • calculation services • reference data • green chemistry • usability • data centralisation • sustainable business 21
  • 23. MOLECULAR MATERIALS INFORMATICS 22 The Green Lab Notebook (GLN) Transforms Tutorial Experiment Folders Feedstocks Solvents Green Chemistry Principles Scratch Sheet Templates
  • 24. MOLECULAR MATERIALS INFORMATICS Folders of Experiments • Groups of experiments • Stored locally on device: network optional • Synchronised to central location • Expand on the basic reaction definition... 23
  • 25. MOLECULAR MATERIALS INFORMATICS 24 Reaction Experiments • Multistep reaction editor, more supporting fields Multistep: ★ reactant ★ reagent ★ intermediate ★ product ★ waste ★ quantities ★ conditions ★ literature ★ freeform ★ metadata
  • 26. MOLECULAR MATERIALS INFORMATICS Green Metrics Process Mass Intensity (PMI) = E-factor = Atom Economy = mass of all reactants mass of products mass of waste mass of products Σ molecular weight reactants Σ molecular weight products • Databases: e.g. Toxics Release Inventory (TRI), Persistent Bioaccumulative Toxic Chemicals (PBT) • Curate as structure-searchable database, automatic recall 25
  • 27. MOLECULAR MATERIALS INFORMATICS Green Solvents • Environmental data from ACS GCI & GSK 26
  • 28. MOLECULAR MATERIALS INFORMATICS Feedstocks • Reference collection: - info about supply chain - encourage renewable use • Link lab-available quantities to experiment records • Could synchronise with inventory software • Lookup in vendor catalogs... 27
  • 29. MOLECULAR MATERIALS INFORMATICS 28 Vendor Lookup • MetaSearch engine: - PubChem - ChEBI - ChemSpider • Vendor links available • Can integrate more services
  • 30. MOLECULAR MATERIALS INFORMATICS Templates • Editable list • Advanced placement algorithms • Complicated ring systems • Inorganic ligands Journal of Cheminformatics, 2:8 (2010) 29
  • 31. MOLECULAR MATERIALS INFORMATICS 30 Reaction Transforms 4 1 2 3 6 4 5 1 2 6 3 5 • Provide a pre-curated list of "green" reaction transforms • Promote user entered experiments into transforms (numbering, clipping) • Associate with: - reagents, catalysts & solvents stoichiometry & quantities yield & experimental conditions literature & green reference data
  • 32. MOLECULAR MATERIALS INFORMATICS Matching Transforms Reactants Products • Search by Reactants or Products • Defer to webservice • User-defined transforms & server collection • Use sketch coordinates of query & transform molecules to produce consistent orientations • Allow filtering & sorting by yield, green metrics, availability of ingredients, etc. 31
  • 33. MOLECULAR MATERIALS INFORMATICS 32 Tutorials • Learned the hard way: intolerance for steep learning curves • Scientific software is inherently complicated • Two strategies: - workthrough tutorials - feature level-up: unlock ? • Careful to associate features with value
  • 34. MOLECULAR MATERIALS INFORMATICS Consumer vs. Enterprise • Business paradox: - apps expected to be low cost - not all markets are high volume Consumer • App is cheap • Webservices are free • Data access unsecured • No integration Enterprise • App cost negligible • Services licensed • Secure in-house data • Hybrid infrastructure 33
  • 35. Acknowledgments • GDCh organisers • RSC & ChemSpider, Eidogen-Sertanty, InfoChem, CDD, PubChem, ChEBI, CollabChem • Inquiries to info@molmatinf.com http://molmatinf.com http://molsync.com http://cheminf20.org @aclarkxyz