Talk to EBI Industry group on Open Software for chemical and pharmaceutical sciences. Covers examples of chemistry , wit demos, and argues that all public knowledge should be Openly accessible

1. MIOSS 2016, EBI, UK, 2016-
05-17
Open Content +
Open Programs
Peter Murray-Rust1,2
[1]University of Cambridge
[2]TheContentMine
pm286 AT cam DOT ac DOT uk
Open
Software
Articles
Data
Infrastructure

2. Themes
• Open :
– Faster
– Better
– Agile
– Inclusive
– Re-usable
Pomerantz, J. and Peek, R. 2016. Fifty shades of open
http://dx.doi.org/10.5210/fm.v21i5.6360
Open source. Open access. Open society. Open knowledge. Open government. Even open food. The word “open” has been applied to a wide variety of
words to create new terms, some of which make sense, and some not so much. This essay disambiguates the many meanings of the word “open” as
it is used in a wide range of contexts.
• Demos:
– OSCAR, OPSIN, etc.
– Content Mining and Annotation

3. Open Source Demos
• Centre for Molecular Informatics
– OSCAR (chemical entity recognition)
– Opsin (name2structure)
– ChemicalTagger (chemical language parsing)
– [OSRIC] (chemical image interpretation)
• ContentMine
– getpapers, quickscrape, norma, ami, canary
– Mining the complete scholarly literature
• 10,000 articles per day
• > 1 million facts per day

4. Open: [state+private] investment
Rufus Pollock “The Open Information age” TBP 2016 [1]
CMI Software (OSCAR, OPSIN, ChemicalTagger, [OSRIC]): sponsors
– 2006 …
– Unilever
– Nature PG, RSC, Int Union of Cryst.
– EPSRC
– OMII
– NCI
– [Microsoft]
– JISC
– CambridgeIP
– Linguamatics
– … 2016
• Peter Corbett, Joe Townsend, Chris Waudby, Sam Adams, David Jessop, Lezan
Hawizy, Nico Adams, Mark Williamson, Andy Howlett, Daniel Lowe…
[1] https://www.youtube.com/watch?v=D2oNxhn6POA

5. Community

6. Mat Todd (Sydney) and MANY collaborators
http://opensourcemalaria.org/ (Chrome for interactivity)
Mat Todd, Univ Sydney, runs an Open Notebook community
to create new antimalarials.

7. Interactive OPEN chemical search tool from cheminfo.org

8. Interactive OPEN molecular display Jmol (Bob Hanson et al)

9. Interactive OPEN chemical search tool from cheminfo.org

10. data is associated with the proposed
scientific endeavour prior to or at the
point of creation rather than by
annotating the data with commentary
after the experiment has taken place
University of Southampton

11. Natural Language Processing
Part of speech tagging (Wordnet, Brown Corpus, etc.)

12. http://chemicaltagger.ch.cam.ac.uk/
• Typical
Typical chemical synthesis

13. Automatic semantic markup of chemistry
Could be used for analytical, crystallization, etc.

14. Parsing chemical sentences
This could be extended to much other scientific language

15. Open Content Mining of FACTs
Machines can interpret chemical reactions
We have done 500,000 patents. There are >
3,000,000 reactions/year. Added value > 1B Eur.

16. AMI https://bitbucket.org/petermr/xhtml2stm/wiki/Home
Example reaction scheme, taken from MDPI Metabolites 2012, 2, 100-133; page 8, CC-BY:
AMI reads the complete diagram,
recognizes the paths and
generates the molecules. Then
she creates a stop-fram animation
showing how the 12 reactions
lead into each other
CLICK HERE FOR ANIMATION
(may be browser dependent)
“OSRIC”
Is anyone interested
In taking this further?

17. @Senficon (Julia Reda) :Text & Data mining in times of
#copyright maximalism:
"Elsevier stopped me doing my research"
http://onsnetwork.org/chartgerink/2015/11/16/elsevi
er-stopped-me-doing-my-research/ … #opencon #TDM
Elsevier stopped me doing my research
Chris Hartgerink

18. I am a statistician interested in detecting potentially problematic research such as data fabrication,
which results in unreliable findings and can harm policy-making, confound funding decisions, and
hampers research progress.
To this end, I am content mining results reported in the psychology literature. Content mining the
literature is a valuable avenue of investigating research questions with innovative methods. For
example, our research group has written an automated program to mine research papers for errors in
the reported results and found that 1/8 papers (of 30,000) contains at least one result that could
directly influence the substantive conclusion [1].
In new research, I am trying to extract test results, figures, tables, and other information reported in
papers throughout the majority of the psychology literature. As such, I need the research papers
published in psychology that I can mine for these data. To this end, I started ‘bulk’ downloading research
papers from, for instance, Sciencedirect. I was doing this for scholarly purposes and took into account
potential server load by limiting the amount of papers I downloaded per minute to 9. I had no intention
to redistribute the downloaded materials, had legal access to them because my university pays a
subscription, and I only wanted to extract facts from these papers.
Full disclosure, I downloaded approximately 30GB of data from Sciencedirect in approximately 10 days.
This boils down to a server load of 0.0021GB/[min], 0.125GB/h, 3GB/day.
Approximately two weeks after I started downloading psychology research papers, Elsevier notified my
university that this was a violation of the access contract, that this could be considered stealing of
content, and that they wanted it to stop. My librarian explicitly instructed me to stop downloading
(which I did immediately), otherwise Elsevier would cut all access to Sciencedirect for my university.
I am now not able to mine a substantial part of the literature, and because of this Elsevier is directly
hampering me in my research.
[1] Nuijten, M. B., Hartgerink, C. H. J., van Assen, M. A. L. M., Epskamp, S., & Wicherts, J. M. (2015). The
prevalence of statistical reporting errors in psychology (1985–2013). Behavior Research Methods, 1–22.
doi: 10.3758/s13428-015-0664-2
Chris Hartgerink’s blog post

19. Julia Reda, Pirate MEP, running ContentMine
software to liberate science 2016-04-16

20. The Right to Read is the Right to Mine
http://contentmine.org

21. What is “Content”?
http://www.plosone.org/article/fetchObject.action?uri=info:doi/10.1371/journal.pone.01113
03&representation=PDF CC-BY
SECTIONS
MAPS
TABLES
CHEMISTRY
TEXT
MATH
contentmine.org tackles these

22. catalogue
getpapers
query
Daily
Crawl
EuPMC, arXiv
CORE , HAL,
(UNIV repos)
ToC
services
PDF HTML
DOC ePUB
TeX XML
PNG
EPS CSV
XLSURLs
DOIs
crawl
quickscrape
norma
Normalizer
Structurer
Semantic
Tagger
Text
Data
Figures
ami
UNIV
Repos
search
Lookup
CONTENT
MINING
Chem
Phylo
Trials
Crystal
Plants
COMMUNITY
plugins
Visualization
and Analysis
PloSONE, BMC,
peerJ… Nature, IEEE,
Elsevier…
Publisher Sites
scrapers
queries
taggers
abstract
methods
references
Captioned
Figures
Fig. 1
HTML tables
30, 000 pages/day
Semantic ScholarlyHTML
Facts
Latest 20150908

23. Mining for phytochemicals
• getpapers –q carvone –o carvone –x –k 100
Search for “carvone”, output directory, XML, limit hits to 100
• –q carvne –o carvone –x –k 100
Search for “carvone”, output directory, XML, limit hits to 100
getpapers