open-reaction-database/ord-schema issues and pull requests

#760 - Texture extensions

Issue - State: open - Opened by skearnes 17 days ago
Labels: enhancement

#759 - Remove CrudeComponent.texture

Pull Request - State: closed - Opened by skearnes 25 days ago - 2 comments

#758 - Example showing how to update a dataset in ord-data

Pull Request - State: open - Opened by bdeadman about 2 months ago - 2 comments

#757 - Added typescript definitions to js module

Pull Request - State: closed - Opened by daniil-sloboda about 2 months ago - 2 comments

#756 - message_helpers.messages_to_dataframe should drop "mostly constant" columns, including NaNs

Issue - State: open - Opened by skearnes 3 months ago
Labels: enhancement

#755 - Clean up ORM indexes

Pull Request - State: closed - Opened by skearnes 4 months ago - 1 comment

#754 - Schema ENUMS that would be helpful

Issue - State: open - Opened by bdeadman 4 months ago - 1 comment
Labels: enhancement

#753 - Aza-heck dataset submission

Pull Request - State: closed - Opened by saratanov 4 months ago - 1 comment

#752 - Lint

Pull Request - State: closed - Opened by skearnes 4 months ago - 1 comment

#751 - Added piston, syringe and peristaltic pump options for addition devic…

Pull Request - State: closed - Opened by bdeadman 4 months ago

#750 - Generate Reaction SMILES and include in the pb dataset files

Issue - State: open - Opened by bdeadman 6 months ago
Labels: enhancement

#749 - Added RDKit UGM video back in and updated Greg's affiliation

Pull Request - State: closed - Opened by bdeadman 6 months ago

#748 - Relations among compounds

Issue - State: open - Opened by qai222 6 months ago
Labels: enhancement

#747 - Some selectivity types rely on a desired isomer

Issue - State: closed - Opened by qai222 6 months ago - 1 comment
Labels: enhancement

#746 - Removed broken YouTube link and added a new link to YouTube channel (…

Pull Request - State: closed - Opened by bdeadman 6 months ago

#745 - Removed broken YouTube link and added a new link to YouTube channel

Pull Request - State: closed - Opened by bdeadman 6 months ago - 2 comments

#744 - Enable OSX tests for ORM

Pull Request - State: closed - Opened by skearnes 7 months ago - 1 comment

#743 - Workup Order

Issue - State: open - Opened by bdeadman 7 months ago - 2 comments
Labels: enhancement

#742 - Guidance on updating an ORD database from a (much) earlier version

Issue - State: open - Opened by bdeadman 7 months ago - 3 comments
Labels: enhancement

#741 - Add client_encoding to connection string

Pull Request - State: closed - Opened by skearnes 7 months ago

#740 - Broken link in documentation

Issue - State: closed - Opened by bdeadman 7 months ago - 13 comments
Labels: bug

#739 - Parallel validation

Pull Request - State: closed - Opened by skearnes 7 months ago

#738 - product_measurement_type for area_percent

Issue - State: closed - Opened by bdeadman 7 months ago - 1 comment
Labels: enhancement

#737 - Require dataset name and description

Pull Request - State: closed - Opened by skearnes 7 months ago

#736 - Added piston, syringe and peristaltic pump options for addition devices.

Pull Request - State: closed - Opened by bdeadman 7 months ago - 3 comments

#735 - Error while compiling protocol buffers following edits to the schema

Issue - State: closed - Opened by bdeadman 7 months ago - 4 comments
Labels: bug

#734 - added pump enums

Pull Request - State: closed - Opened by bdeadman 7 months ago - 1 comment

#733 - Faster rdkit operations in the ORM

Pull Request - State: closed - Opened by skearnes 7 months ago - 1 comment

#732 - Script to profile the ORM

Pull Request - State: closed - Opened by skearnes 7 months ago - 1 comment

#731 - Add indexes for foreign key columns

Pull Request - State: closed - Opened by skearnes 7 months ago

#730 - Upgrade to psycopg 3

Pull Request - State: closed - Opened by skearnes 7 months ago - 1 comment

#729 - Fix for parse_doi

Pull Request - State: closed - Opened by skearnes 7 months ago

#728 - DOI parser false alarm

Issue - State: closed - Opened by qai222 7 months ago - 1 comment
Labels: bug

#727 - ' type: NAME': Enum type "ord.ReactionIdentifier.ReactionIdentifierType" has no value named NAME.

Issue - State: closed - Opened by bdeadman 8 months ago - 2 comments
Labels: question

#726 - Explicit tests for #672

Pull Request - State: closed - Opened by skearnes 8 months ago - 4 comments

#725 - Simplify ORM dataset ingestion

Pull Request - State: closed - Opened by skearnes 8 months ago

#724 - Add num_reactions to dataset table

Pull Request - State: closed - Opened by skearnes 8 months ago - 1 comment

#723 - Move database query classes/functions to ord-schema

Pull Request - State: closed - Opened by skearnes 8 months ago - 1 comment

#722 - Update ReactionRole use in get_reaction_smiles

Pull Request - State: closed - Opened by skearnes 8 months ago - 3 comments

#721 - `add_rdkit` not found in `ord_schema.orm.database`

Issue - State: closed - Opened by qai222 8 months ago - 3 comments
Labels: documentation

#720 - Use isort

Pull Request - State: closed - Opened by skearnes 9 months ago

#719 - Add addition device types, and analysis types

Pull Request - State: closed - Opened by FanwangM 9 months ago - 1 comment

#718 - Added some addition device types, and analysis types.

Pull Request - State: closed - Opened by bdeadman 9 months ago - 2 comments

#718 - Added some addition device types, and analysis types.

Pull Request - State: open - Opened by bdeadman 9 months ago - 1 comment

#717 - Rearrange dependencies

Issue - State: closed - Opened by skearnes 10 months ago
Labels: enhancement

#717 - Rearrange dependencies

Issue - State: open - Opened by skearnes 10 months ago
Labels: enhancement

#716 - Fix ord-schema tests

Pull Request - State: closed - Opened by skearnes 10 months ago - 1 comment

#715 - ord-schema tests are failing

Issue - State: closed - Opened by skearnes 10 months ago
Labels: bug

#714 - Slow delete/updates with database

Issue - State: closed - Opened by Stonemansrs 10 months ago - 10 comments
Labels: enhancement

#714 - Slow delete/updates with database

Issue - State: open - Opened by Stonemansrs 10 months ago - 7 comments
Labels: enhancement

#713 - add compiler option to export pyi files

Pull Request - State: closed - Opened by qai222 12 months ago - 1 comment

#712 - Pip installation not working(?)

Issue - State: closed - Opened by jtheligand 12 months ago - 5 comments
Labels: question

#711 - Code completion of protobuf classes in VSCode

Issue - State: closed - Opened by ottokruse 12 months ago - 6 comments
Labels: bug

#710 - Test on Apple silicon

Pull Request - State: closed - Opened by skearnes 12 months ago - 1 comment

#709 - Remove psycopg2 as mandatory dependency because the library works without it and it throws errors if not installed

Issue - State: closed - Opened by ottokruse about 1 year ago - 3 comments
Labels: bug

#708 - Add Pipette as AdditionDevice option

Issue - State: closed - Opened by connorcoley about 1 year ago - 5 comments
Labels: enhancement

#707 - Dockerfile failing

Issue - State: closed - Opened by aeinspanier about 1 year ago - 2 comments
Labels: bug

#706 - Updated links to the ORD web search/browse and editor interfaces

Pull Request - State: closed - Opened by bdeadman about 1 year ago - 1 comment

#705 - Add Example for Converting .pb to JSON

Issue - State: closed - Opened by brucejwittmann over 1 year ago - 7 comments
Labels: enhancement

#704 - google.protobuf.message.DecodeError: Wrong wire type in tag.

Issue - State: closed - Opened by Da-vid21 over 1 year ago - 2 comments
Labels: bug

#703 - Update advisory board

Pull Request - State: closed - Opened by connorcoley over 1 year ago - 1 comment

#702 - Add foreign keys to rdkit tables

Pull Request - State: closed - Opened by skearnes over 1 year ago - 1 comment

#701 - Fix bug of parsing of reactants in building the reaction SMILES

Pull Request - State: closed - Opened by FanwangM over 1 year ago - 1 comment

#700 - Update protocol complier usage because of protobuf updates

Pull Request - State: closed - Opened by FanwangM over 1 year ago - 2 comments

#699 - Fix problem of generating dataset when having `reaction_id` in the template (#697)

Pull Request - State: closed - Opened by FanwangM over 1 year ago - 3 comments

#698 - use `Texture` for `ReactionInput` and `Compound`

Pull Request - State: closed - Opened by qai222 over 1 year ago - 8 comments

#697 - Enumeration script creates invalid datasets when reaction_id included

Issue - State: closed - Opened by connorcoley over 1 year ago
Labels: bug

#696 - A `phase` or `texture` field for Compound and ReactionInput

Issue - State: closed - Opened by qai222 over 1 year ago - 4 comments
Labels: enhancement

#695 - Unique entries in rdkit tables

Pull Request - State: closed - Opened by skearnes over 1 year ago - 1 comment

#694 - Add unit conversion method to UnitResolver

Pull Request - State: closed - Opened by connorcoley over 1 year ago - 1 comment

#693 - Improve unit conversions and representations

Issue - State: closed - Opened by connorcoley over 1 year ago
Labels: enhancement

#692 - Validation patch to change Compound Identifier strictness

Pull Request - State: closed - Opened by connorcoley over 1 year ago - 1 comment

#691 - Option `ValidationOptions(allow_reaction_smiles_only=False)` has no effect in `validate_message` or `validate_datasets`

Issue - State: closed - Opened by alexarnimueller over 1 year ago - 4 comments
Labels: bug

#690 - fix typo in convention

Pull Request - State: closed - Opened by qai222 over 1 year ago - 1 comment

#689 - put rdkit functions in the public schema

Pull Request - State: closed - Opened by skearnes over 1 year ago - 1 comment

#688 - Add is_mined flag for text mining data

Pull Request - State: closed - Opened by skearnes over 1 year ago - 1 comment

#687 - Track dataset changes with MD5

Pull Request - State: closed - Opened by skearnes over 1 year ago - 1 comment

#686 - Require provenance by default

Pull Request - State: closed - Opened by skearnes over 1 year ago - 1 comment

#685 - Use MD5 to track dataset versions in the ORM

Issue - State: closed - Opened by skearnes over 1 year ago
Labels: enhancement

#684 - reaction role

Pull Request - State: closed - Opened by qai222 over 1 year ago - 4 comments

#683 - Stoichiometry

Issue - State: closed - Opened by qai222 over 1 year ago - 1 comment
Labels: enhancement

#682 - side product and byproduct

Issue - State: closed - Opened by qai222 over 1 year ago
Labels: enhancement

#681 - remove environment.yml

Pull Request - State: closed - Opened by skearnes over 1 year ago - 1 comment

#680 - Prioblem running Jupyter Notebook

Issue - State: closed - Opened by stuchalk over 1 year ago - 6 comments
Labels: bug