xchem/pipeline issues and pull requests

#154 - Sync with production env

Pull Request - State: open - Opened by Waztom over 1 year ago - 2 comments

#153 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: open - Opened by lgtm-com[bot] over 1 year ago

#152 - Luigi functionality migration into fragalysis-api

Issue - State: closed - Opened by JenkeScheen almost 2 years ago - 1 comment

#151 - Bump numpy from 1.14.2 to 1.22.0

Pull Request - State: open - Opened by dependabot[bot] about 2 years ago
Labels: dependencies

#149 - Come up for routines for cleaning up database following API runs...

Issue - State: open - Opened by TJGorrie over 2 years ago - 1 comment

#148 - brand new adventure...

Pull Request - State: closed - Opened by TJGorrie over 2 years ago - 38 comments

#147 - Split the creation of crystals and compounds here?

Issue - State: open - Opened by TJGorrie over 2 years ago

#146 - Adapt Pipeline to grok the heck out of Pandda(2)

Issue - State: open - Opened by TJGorrie over 2 years ago

#145 - Come up with elegant way of linking multiple compounds to a crystal and ligands to multisoaks

Issue - State: open - Opened by TJGorrie almost 3 years ago

#144 - Come up with a clever way to ensure that input smiles png is rendered?

Issue - State: open - Opened by TJGorrie almost 3 years ago

#143 - Try to fix map headers in project

Issue - State: open - Opened by TJGorrie almost 3 years ago

#142 - Double check unalignment is being run on structures

Issue - State: open - Opened by TJGorrie almost 3 years ago

#141 - Ensure that waters are included in input_test pdb files

Issue - State: open - Opened by TJGorrie almost 3 years ago

#140 - Determine crystal form and conformations in the pipeline?

Issue - State: open - Opened by TJGorrie almost 3 years ago
Labels: enhancement

#139 - Users need to be able to specify whether or not PISA gets applied to pdb file

Issue - State: open - Opened by TJGorrie almost 3 years ago

#138 - Handle log files that cannot be deleted due to permissions issues

Issue - State: open - Opened by TJGorrie about 3 years ago

#137 - Find a new way to obtain visit information from now-not-symbolic link pdb files due to changes.

Issue - State: open - Opened by TJGorrie about 3 years ago

#136 - Import Fragalysis-api and use api functionality instead of calling scripts.

Issue - State: open - Opened by TJGorrie about 3 years ago

#135 - Add PISA and Gemmi actions from scripts into pipeline

Issue - State: open - Opened by TJGorrie about 3 years ago

#134 - Bump django from 2.0.5 to 2.2.24

Pull Request - State: open - Opened by dependabot[bot] about 3 years ago
Labels: dependencies

#133 - CreateSymbolicLink Changes

Issue - State: open - Opened by TJGorrie about 3 years ago

#132 - Fragalysis api luigi tasks

Pull Request - State: closed - Opened by TJGorrie over 3 years ago - 4 comments

#131 - Make sure that map cutting works after alignment

Issue - State: open - Opened by TJGorrie over 3 years ago

#130 - Perform tasks when symbolic link modification date is later than fragalysis ligand date.

Issue - State: closed - Opened by TJGorrie over 3 years ago

#129 - Handle Crystals where properties have changed in soakdbfiles.

Issue - State: closed - Opened by TJGorrie over 3 years ago
Labels: bug

#128 - fix a couple of things

Pull Request - State: closed - Opened by reskyner over 3 years ago

#127 - Fragalysis api luigi tasks

Pull Request - State: closed - Opened by reskyner over 3 years ago - 1 comment

#126 - Adding current progress on updating django files

Pull Request - State: closed - Opened by TJGorrie almost 4 years ago - 12 comments

#125 - Clean up

Pull Request - State: closed - Opened by reskyner almost 4 years ago - 28 comments

#124 - initial models for new schema

Pull Request - State: closed - Opened by reskyner almost 4 years ago - 2 comments

#123 - Seperate out XCDB and functionality

Issue - State: open - Opened by reskyner almost 4 years ago

#122 - Trigger for upload to fragalysis

Issue - State: open - Opened by reskyner almost 4 years ago

#121 - Add functionality to create metadata file for fragalysis (or parse metadata from API)

Issue - State: open - Opened by reskyner almost 4 years ago

#120 - Remove old prosais code

Issue - State: open - Opened by reskyner almost 4 years ago

#119 - Pull functionality from Luigi tasks out into normal functions

Issue - State: open - Opened by reskyner almost 4 years ago

#118 - Add fragalysis API steps into core functions

Issue - State: open - Opened by reskyner almost 4 years ago

#117 - Add new models to XCDB referencing/recording data needed for fragalysis and XCR

Issue - State: open - Opened by reskyner almost 4 years ago

#116 - Don't delete data when updating from SoakDB

Issue - State: open - Opened by reskyner almost 4 years ago

#115 - Bump django from 2.0.5 to 2.2.13

Pull Request - State: closed - Opened by dependabot[bot] about 4 years ago - 1 comment
Labels: dependencies

#114 - Adding review_responses model to models.py

Pull Request - State: closed - Opened by TJGorrie about 4 years ago

#113 - Dls

Pull Request - State: closed - Opened by reskyner about 4 years ago - 1 comment

#112 - Dls current

Pull Request - State: closed - Opened by reskyner about 4 years ago

#111 - :fire: symlink bound files

Pull Request - State: closed - Opened by reskyner over 4 years ago - 2 comments

#110 - Bump django from 2.0.5 to 2.2.10

Pull Request - State: closed - Opened by dependabot[bot] over 4 years ago - 1 comment
Labels: dependencies

#109 - Bump luigi from 2.7.5 to 2.8.0

Pull Request - State: open - Opened by dependabot[bot] over 4 years ago
Labels: dependencies

#108 - Bump django from 2.0.5 to 2.0.12

Pull Request - State: closed - Opened by dependabot[bot] over 4 years ago - 1 comment
Labels: dependencies

#107 - Fragspect tasks

Pull Request - State: closed - Opened by reskyner over 5 years ago - 1 comment

#106 - Tables for Occupancy analysis

Pull Request - State: closed - Opened by nelse003 over 5 years ago - 3 comments

#103 - Antechamber: not parameterized for boron

Issue - State: closed - Opened by reskyner almost 6 years ago - 1 comment

#100 - Problematic smiles strings

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

#89 - Write proasis_out table to csv

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

#85 - Scope out requirements for XCE takeover

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

#84 - add function to write to a django table given the output from datasource

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

#81 - Pin down schedule for 'panics' etc.

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

#79 - Sanity check proasis

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

#74 - Write tests for docking

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

#73 - add summaries into review tasks

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

#72 - Separate review task into smaller steps

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

#67 - Docking (vina): rdkit fails on some mol2 files (finding mol centre)

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