openchemistry/mongochemserver issues and pull requests

#93 - Store InChI, InChI key and SMILES for molecules

Issue - State: closed - Opened by cryos almost 6 years ago

#92 - Update the ingest endpoint to work with the new container api

Pull Request - State: closed - Opened by alesgenova almost 6 years ago - 1 comment

#91 - Add plugin to control the features enabled in the oc app

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#90 - Think about move Queue plugin upstream

Issue - State: open - Opened by cjh1 almost 6 years ago

#89 - Remove --process-dependency-links

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#88 - Control the submission of calculation batches with an internal queue

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#87 - More fixes for the avogadro api change

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#86 - Fix calc_vibrational endpoints

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#85 - Update deps to the latest openchemistry

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#84 - Remove duplicate CI docker image

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#83 - Add docker configuration

Pull Request - State: closed - Opened by cjh1 almost 6 years ago

#82 - Machine learning

Pull Request - State: closed - Opened by alesgenova almost 6 years ago

#81 - Remove duplicated code from openchemistrypy

Pull Request - State: closed - Opened by alesgenova about 6 years ago - 1 comment

#80 - Move to avogadro from PyPI!

Pull Request - State: closed - Opened by cjh1 about 6 years ago

#79 - Add support for psi4

Pull Request - State: closed - Opened by alesgenova about 6 years ago

#78 - Migrate to Girder 3.X

Issue - State: closed - Opened by cjh1 about 6 years ago - 1 comment

#77 - Ensure molecule has basic props on creation

Pull Request - State: closed - Opened by cjh1 about 6 years ago

#76 - Calculation pending flag not removed on completion

Issue - State: closed - Opened by alesgenova about 6 years ago - 1 comment

#75 - Move all fixtures to conftest

Pull Request - State: closed - Opened by cjh1 about 6 years ago

#74 - More data in molecule/calculation response

Pull Request - State: closed - Opened by alesgenova about 6 years ago - 1 comment

#73 - Return _id rather than id

Pull Request - State: closed - Opened by alesgenova about 6 years ago - 1 comment

#72 - Fix homo-lumo orbital index

Pull Request - State: closed - Opened by alesgenova about 6 years ago

#71 - Attach more data to molecules and calculations

Issue - State: closed - Opened by alesgenova about 6 years ago - 1 comment

#70 - HOMO molecular orbital is off by one

Issue - State: closed - Opened by alesgenova about 6 years ago

#69 - Revert refactor

Pull Request - State: closed - Opened by cjh1 about 6 years ago - 2 comments

#68 - Create updated demo notebook

Issue - State: closed - Opened by cjh1 about 6 years ago - 2 comments

#67 - Rework reverted commits

Issue - State: closed - Opened by cjh1 about 6 years ago - 3 comments

#66 - Fix calculation ingest

Pull Request - State: closed - Opened by cjh1 about 6 years ago - 1 comment

#65 - WIP: Move vib calc out of molecule

Pull Request - State: closed - Opened by psavery over 6 years ago - 1 comment

#64 - Molecule Create: Move calculation model modifications

Issue - State: closed - Opened by psavery over 6 years ago - 1 comment

#63 - Molecule create: added generalized function

Pull Request - State: closed - Opened by psavery over 6 years ago - 2 comments

#62 - Test create molecule file id

Pull Request - State: closed - Opened by psavery over 6 years ago - 1 comment

#61 - Molecule create: only check experiment for nwchem

Pull Request - State: closed - Opened by psavery over 6 years ago - 1 comment

#60 - PyTest: added GET /calculations/{id}/cjson test

Pull Request - State: closed - Opened by psavery over 6 years ago

#59 - Molecule: Reading the formula from InChI now works

Pull Request - State: closed - Opened by psavery over 6 years ago - 1 comment

#58 - Circle-ci docker: Use symlinks for girder plugins

Pull Request - State: closed - Opened by psavery over 6 years ago

#57 - Create Molecule: use openbabel to get the formula

Pull Request - State: closed - Opened by psavery over 6 years ago - 6 comments

#56 - Fix web api param from "inchi" to "inchikey"

Pull Request - State: closed - Opened by psavery over 6 years ago

#55 - Added pytest for PUT /calculations/{id}/properties

Pull Request - State: closed - Opened by psavery over 6 years ago - 1 comment

#54 - Added a test for GET "/molecules/inchikey"

Pull Request - State: closed - Opened by psavery over 6 years ago

#53 - Added basic plugin tests

Pull Request - State: closed - Opened by psavery over 6 years ago - 3 comments

#52 - Added basic pytests and circleci

Pull Request - State: closed - Opened by psavery over 6 years ago - 5 comments

#51 - Fix molecule server error if attributes missing

Pull Request - State: closed - Opened by psavery over 6 years ago

#50 - More notebook updates

Pull Request - State: closed - Opened by cjh1 almost 7 years ago

#49 - Demo notebook updates

Pull Request - State: closed - Opened by cjh1 almost 7 years ago

#48 - Load all fields

Pull Request - State: closed - Opened by cjh1 almost 7 years ago

#47 - No verify

Pull Request - State: closed - Opened by cjh1 almost 7 years ago

#46 - Calc notebooks

Pull Request - State: closed - Opened by cjh1 about 7 years ago

#45 - Use nbconvert to provide static html endpoint

Pull Request - State: closed - Opened by cjh1 about 7 years ago

#44 - Use more descriptive name

Pull Request - State: closed - Opened by cjh1 about 7 years ago

#43 - Add plugin to populate sample notebooks

Pull Request - State: closed - Opened by cjh1 about 7 years ago

#42 - Use file_model open syntax

Pull Request - State: closed - Opened by cjh1 about 7 years ago

#41 - Theory/basis search

Pull Request - State: closed - Opened by cjh1 over 7 years ago

#40 - Add support for ingesting into existing calculation

Pull Request - State: closed - Opened by cjh1 over 7 years ago

#39 - Allow public to passed when creating a calculation

Pull Request - State: closed - Opened by cjh1 over 7 years ago

#38 - Add support for homo lumo

Pull Request - State: closed - Opened by cjh1 over 7 years ago

#37 - Extract totalEnergies from NWChem output

Pull Request - State: closed - Opened by cjh1 over 7 years ago

#36 - Calculation cleanup

Pull Request - State: closed - Opened by cjh1 over 7 years ago

#35 - Updates for Girder 2.0 changes

Pull Request - State: closed - Opened by cjh1 over 7 years ago

#34 - Add simple endpoint to get molecule by id

Pull Request - State: closed - Opened by cjh1 over 7 years ago

#33 - We currently have two keys for ids 'id' and '_id'

Issue - State: closed - Opened by cjh1 over 7 years ago - 5 comments

#32 - Girder upgrade

Pull Request - State: closed - Opened by cjh1 over 7 years ago - 1 comment

#31 - Don't need current user for cache, public API

Pull Request - State: closed - Opened by cryos about 9 years ago

#30 - Add experimental model and associated upload code

Pull Request - State: closed - Opened by cjh1 about 9 years ago - 1 comment

#29 - Do some scaling of the spacing based on molecule size

Pull Request - State: closed - Opened by cryos about 9 years ago

#28 - Remove filtering for now

Pull Request - State: closed - Opened by cryos about 9 years ago

#27 - Added a cube cache, massive speed ups on repeats

Pull Request - State: closed - Opened by cryos about 9 years ago

#26 - Server cubes

Pull Request - State: closed - Opened by cryos about 9 years ago

#25 - Server cubes

Pull Request - State: closed - Opened by cryos about 9 years ago

#24 - Server cubes

Pull Request - State: closed - Opened by cryos about 9 years ago

#23 - Server cubes

Pull Request - State: closed - Opened by cryos about 9 years ago

#22 - Add upload of molecules to virtuoso

Pull Request - State: closed - Opened by cjh1 about 9 years ago - 3 comments

#21 - Make queries case insensitive

Pull Request - State: closed - Opened by cjh1 about 9 years ago

#20 - Search2

Pull Request - State: closed - Opened by cryos about 9 years ago - 1 comment

#19 - Minor error checking - is token valid?

Pull Request - State: closed - Opened by cryos about 9 years ago

#18 - Search fixes

Pull Request - State: closed - Opened by cjh1 about 9 years ago - 1 comment

#17 - Extract some of the calculation properties

Pull Request - State: closed - Opened by cryos about 9 years ago

#16 - Add molecule search endpoint

Pull Request - State: closed - Opened by cjh1 about 9 years ago

#15 - A few chemspipy fixes

Pull Request - State: closed - Opened by cjh1 about 9 years ago - 1 comment

#14 - Added a client to bulk upload data files

Pull Request - State: closed - Opened by cryos about 9 years ago

#13 - Server side updates

Pull Request - State: closed - Opened by cryos about 9 years ago

#12 - Save the fileId associated with calculations

Pull Request - State: closed - Opened by cryos about 9 years ago

#11 - Chemspider

Pull Request - State: closed - Opened by cryos about 9 years ago

#10 - Add endpoint to fetch molecule in particular format

Pull Request - State: closed - Opened by cjh1 about 9 years ago

#9 - Added some logic to extract metadata for molecule

Pull Request - State: closed - Opened by cryos about 9 years ago

#8 - Molecule upload

Pull Request - State: closed - Opened by cryos about 9 years ago

#7 - Molecule upload

Pull Request - State: closed - Opened by cryos about 9 years ago

#6 - The modes returned were off by one, fixed

Pull Request - State: closed - Opened by cryos about 9 years ago

#5 - Make calculations public

Pull Request - State: closed - Opened by cjh1 about 9 years ago - 3 comments

#4 - Save mol rather than incoming message body

Pull Request - State: closed - Opened by cjh1 about 9 years ago - 1 comment

#3 - Adding calculations endpoint

Pull Request - State: closed - Opened by cjh1 about 9 years ago - 2 comments

#2 - Add calcs endpoint to molecules

Issue - State: closed - Opened by cjh1 over 9 years ago

#1 - Convert CML files to SDF rather than XYZ

Pull Request - State: closed - Opened by cjh1 over 9 years ago - 1 comment

GitHub / openchemistry/mongochemserver issues and pull requests