astrogewgaw / spacetar Goto Github PK

Include either the outputs of quantum chemical calculations, or the ability to interface with quantum chemical packages (may or may not be in Python). This will require SMILES strings though (see: #3). Maybe add the ability to construct Z-matrices and/or input files for popular packages like GAMESS or GAUSSIAN?

Need to find a way to include SMILES strings for each molecule. This will unlock a lot of additional functionality, like:

• Generating images of molecular structures (and images).
• Calculation of basic properties using other packages.
• Interfacing with other packages or databases

Need to look into whether this can be done automatically, using an existing package or database. I have my doubts, mostly because I don't think that a molecule's name/formula maps uniquely to a SMILES string.

The ORM models need to be changed to incorporate a Detection class that will act as a conduit between the Molecule class and the Source/Telescope/Wavelength classes. Essentially, each Molecule will map to one or several Detections, and each Detection would map to one or several Sources, Telescopes and Wavelengths. Thus, if a Molecule has been discovered in different bands in the ISM/CSM, or it has been discovered in extragalactic sources / exoplanets / protoplanetary disks / interstellar ices, we can just add many Detection instances for each Molecule object. The current state of the ORM simply does not work if we treat detections in other sources on the same level as ISM/CSM detections. Since the ORM forms the core of spacetar, this refactor won't be easy 😬 and will halt the implementation of new features until its completion. However, it will unlock the implementation of a lot of new features too 😁 !

Add molecules discovered in comets ☄️ to the database. Maybe can refer to the data over at the Astrochymist site for this?

Add links to the relevant entries for each molecule in spectroscopic databases such as the CDMS, HITRAN and JPL catalogues. These are primarily catalogues for rotational spectra of molecules (which are quite important from an astrochemical point of view, since most space molecule detections are in the radio). Are there any other spectroscopic catalogues that need to be considered?

Each Detection should be mapped to one or several References, which in turn should be mapped to one or several Authors. This requires a proper database of references, which is a lot of hard work 💪🏾 . It will unlock a lot of new functionality though, such as searching spacetar by a particular reference or author. In essence, each reference string should be migrated to a proper Reference instance.