Comments (3)
-
Feasibility. There is no API. Scraping not explicitly disallowed, although some features (e.g. mass spectra) are available in paid software I belive, so we might not want to scrape everything. Most data is presented in table form making scraping somewhat easy.
-
Scope. There is a ton of information, but most is experimental chemical properties with citations. Not all datasets exist for all compounds. Examples of properties:
- thermochemistry data
- phase change data
- reaction thermochemistry (reaction search allows search for reactants and products together)
- fluid properties
- identifiers
- synonyms
- mol file for structure
- IR spectra
- Overlap. Certainly provides at least some properties not found in other databases in webchem. My suggestion would be to treat each property type as an individual database and not try to integrate more than one feature at a time.
nist_ri()
is already implemented. The reaction search is probably the most unique thing, so that might be something to work on next?
from webchem.
Related #154
from webchem.
From the traceability perspective it's great that they have references to original publications. Ideally every single number in every database should be traceable to the original publication.
I agree to treat each property separately, we can always create an intergrator function later to reduce the number of exported functions. Reactions (similarly to QSAR models discussed earlier) open up the scope of the package quite a bit, I am ok with it, @andschar what do you think?
Given that there is no API, I think it would be best to ask for explicit approval to be safe. I will contact NIST about this.
from webchem.
Related Issues (20)
- Fix pkgdown config for reference HOT 3
- RI Extraction issue HOT 3
- Release webchem 1.2.0
- Common Chemistry CAS API
- Any way to search by Mass? HOT 4
- extract PubChem section's content HOT 2
- improve reliability of `with_cts()` HOT 2
- Use `httptest` for API mocking HOT 7
- error with etox_basic() HOT 1
- ChemIDplus has been retired HOT 4
- nist_ri() fails HOT 5
- Release webchem 1.3.0 HOT 1
- `pan_query()` still broken. Should it be made defunct for v 1.3.0? HOT 5
- is.na > 1 error HOT 5
- Character CID that can't be coerced to numeric in `pc_prop()` results in `NA` output for all CIDs HOT 13
- cir_query doesn't return SMILES string even though it exists in PubChem HOT 2
- Improve input validation HOT 1
- Add vignettes (back?) to pkgdown website HOT 2
- pc_sect and section EPA-IRIS-Informtion HOT 2
- Get_cid pulls many CIDs, some wrong HOT 2
Recommend Projects
-
React
A declarative, efficient, and flexible JavaScript library for building user interfaces.
-
Vue.js
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
-
Typescript
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
-
TensorFlow
An Open Source Machine Learning Framework for Everyone
-
Django
The Web framework for perfectionists with deadlines.
-
Laravel
A PHP framework for web artisans
-
D3
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
-
Recommend Topics
-
javascript
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
-
web
Some thing interesting about web. New door for the world.
-
server
A server is a program made to process requests and deliver data to clients.
-
Machine learning
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
-
Visualization
Some thing interesting about visualization, use data art
-
Game
Some thing interesting about game, make everyone happy.
Recommend Org
-
Facebook
We are working to build community through open source technology. NB: members must have two-factor auth.
-
Microsoft
Open source projects and samples from Microsoft.
-
Google
Google ❤️ Open Source for everyone.
-
Alibaba
Alibaba Open Source for everyone
-
D3
Data-Driven Documents codes.
-
Tencent
China tencent open source team.
from webchem.