From QSPR Wiki
How to introduce new data (Property records)?
- [ BATCH UPLOAD ] The data should be prepared according to the specific requirements indicated in the upload sample file. Columns and records recognized and non-recognized during the upload will be indicated. After the upload you will have an opportunity to inspect uploaded data and to discard or to save them. Please, read the instructions in this file before uploading your data. See also BATCH UPLOAD TUTORIAL
- [NEW] record link in the properties browser allows to introduce records one by one. You will need to select property from the property browser (click green button to select it), draw molecule (or upload it from a file in SDF or/and SMILES format), and specify conditions.
How to publish a model described in an article?
How to predict new molecules?
Select models that you are interested in and proceed with their predictions.
How to introduce an article that is available in PubMed?
How to introduce an article that is NOT available in PubMed?
Select Database/Articles submenu and click "new article" button.
- Simple way is to manually create the record. To do it, just add all authors, title and any other related information. This is, of course, tedious work.
- Better way Many publishers allow to export citation in different formats. Just export it and use "External format upload" button available on the "new article" form.
How to create a new property, condition, units?
First of all, try to verify whether we already have the same property, condition, units in the database. Different people tend to use different names for the same entity. If you could not find it, just create it using add button, which is available on each browser.
Depending on the entity, you will be requested to provide more information about it, e.g. System of Units, default Unit, whether it is a qualitative term or quantitative term, etc. In any case, please, after introducing new term, go to the corresponding Wiki page and describe the term as much as possible. This will avoid misinterpretation when re-using the data, which were introduced by you, in other studies.
What does it mean log10, "/" after parameter?
All quantitative values in OCHEM belong to one or another Systems of units. This allows integration of data provided in different units automatically, by the server. The users are kindly suggested to introduce all data in original units as they describe in the article. This will minimize number of errors and will allow an easy tracking of mistakes. The Dimensionless system contains the units log10, "/".