On Mon, 21 Jan 2019 09:43:48 +0100
Markus Sitzmann wrote:
> There is no need for objects with SQLAlchemy, SQLAlchemy's Core and
> its expression language is pretty excellent without objects ...
I spent weeks last year rewriting code that I myself wrote back when I
believed that... When I wrote
Another option is dask (https://docs.dask.org/en/latest/). I've used
`map_partitions` from dask to bulk convert a column of smiles strings into
various computed properties. You could then output to a CSV or other
database file.
-- Peter
On Mon, Jan 21, 2019 at 1:45 AM Markus Sitzmann
wrote:
>
> SQLalchemy creates a fairly specific ecosystem that you have to buy
> into for it to make sense. When you don't have objects, only a table
> of properties, OR mapper is just bloat.
There is no need for objects with SQLAlchemy, SQLAlchemy's Core and its
expression language is pretty excellent
On Sun, 20 Jan 2019 12:03:50 +0100
Shojiro Shibayama wrote:
> ... I guess SQLalchemy
> in python might be good, but I'm not sure. Hope that you'll find out
> a good library of SQL OR mapper for python.
SQLalchemy creates a fairly specific ecosystem that you have to buy
into for it to make
Hi,
A python standard library multiprocessing may help you to parallelize your
code.
I wrote a code that converts SMILES to hashed MorganFP using parallel
computation in the following short post. The code took 10 mins for 1.5m
compounds when 6 processes were used.
On 15/01/2019 09:53, Andreas Luttens wrote:
Hi!
I have developed a small script that calculates molecules properties
for molecules that are stored in a SMILES file. The properties should
be stored in an SQL database, which works fine, but I would like to
speed up the process a bit. I was
Hi!
I have developed a small script that calculates molecules properties for
molecules that are stored in a SMILES file. The properties should be stored
in an SQL database, which works fine, but I would like to speed up the
process a bit. I was thinking of implementing some parallelization for
7 matches
Mail list logo
