From 62d2480789a3bd8792ab49a6a0ec7147b6e49028 Mon Sep 17 00:00:00 2001 From: Stefan Verhoeven Date: Thu, 17 Oct 2024 07:56:20 +0200 Subject: [PATCH] Add sasascore module --- .../public/catalog/haddock3.easy.yaml | 73 ++++++++++++++++ .../public/catalog/haddock3.expert.yaml | 84 +++++++++++++++++++ .../public/catalog/haddock3.guru.yaml | 84 +++++++++++++++++++ 3 files changed, 241 insertions(+) diff --git a/packages/haddock3_catalog/public/catalog/haddock3.easy.yaml b/packages/haddock3_catalog/public/catalog/haddock3.easy.yaml index d595e25..d7bf7bb 100644 --- a/packages/haddock3_catalog/public/catalog/haddock3.easy.yaml +++ b/packages/haddock3_catalog/public/catalog/haddock3.easy.yaml @@ -1947,6 +1947,79 @@ nodes: tomlSchema: resdic: indexed: true +- id: sasascore + category: scoring + label: Surface accessibility scoring module. + description: HADDOCK3 module to perform accessibility scoring. + schema: + type: object + properties: + cutoff: + default: 0.4 + title: relative side chain surface accessibility cutoff + description: relative side chain surface accessibility cutoff + $comment: relative side chain surface accessibility cutoff. Residues with + a relative side chain surface accessibility below this value are considered + buried. + type: number + maximum: 1.0 + minimum: 0.0 + resdic_buried: + default: {} + title: List of residues supposed to be buried + description: List of residues supposed to be buried + $comment: resdic_buried_* is an expandable parameter. You can provide resdic_buried_A, + resdic_buried_B, resdic_buried_C, etc, where the last capital letter is + the chain identifier. + type: object + additionalProperties: + type: array + items: + type: number + format: residue + minItems: 0 + maxItems: 100 + uniqueItems: true + default: [] + propertyNames: + pattern: ^[A-Z]$ + format: chain + maxPropertiesFrom: molecules + resdic_accessible: + default: {} + title: List of residues supposed to be accessible + description: List of residues supposed to be accessible + $comment: resdic_* is an expandable parameter. You can provide resdic_accessible_A, + resdic_accessible_B, resdic_accessible_C, etc, where the last capital letter + is the chain identifier. + type: object + additionalProperties: + type: array + items: + type: number + format: residue + minItems: 0 + maxItems: 100 + uniqueItems: true + default: [] + propertyNames: + pattern: ^[A-Z]$ + format: chain + maxPropertiesFrom: molecules + required: [] + additionalProperties: false + uiSchema: + cutoff: + ui:group: scoring + resdic_buried: + ui:group: analysis + resdic_accessible: + ui:group: analysis + tomlSchema: + resdic_buried: + indexed: true + resdic_accessible: + indexed: true - id: seletop category: analysis label: Select a number of models. diff --git a/packages/haddock3_catalog/public/catalog/haddock3.expert.yaml b/packages/haddock3_catalog/public/catalog/haddock3.expert.yaml index 54387bf..3c564f1 100644 --- a/packages/haddock3_catalog/public/catalog/haddock3.expert.yaml +++ b/packages/haddock3_catalog/public/catalog/haddock3.expert.yaml @@ -8608,6 +8608,90 @@ nodes: tomlSchema: resdic: indexed: true +- id: sasascore + category: scoring + label: Surface accessibility scoring module. + description: HADDOCK3 module to perform accessibility scoring. + schema: + type: object + properties: + cutoff: + default: 0.4 + title: relative side chain surface accessibility cutoff + description: relative side chain surface accessibility cutoff + $comment: relative side chain surface accessibility cutoff. Residues with + a relative side chain surface accessibility below this value are considered + buried. + type: number + maximum: 1.0 + minimum: 0.0 + resdic_buried: + default: {} + title: List of residues supposed to be buried + description: List of residues supposed to be buried + $comment: resdic_buried_* is an expandable parameter. You can provide resdic_buried_A, + resdic_buried_B, resdic_buried_C, etc, where the last capital letter is + the chain identifier. + type: object + additionalProperties: + type: array + items: + type: number + format: residue + minItems: 0 + maxItems: 100 + uniqueItems: true + default: [] + propertyNames: + pattern: ^[A-Z]$ + format: chain + maxPropertiesFrom: molecules + resdic_accessible: + default: {} + title: List of residues supposed to be accessible + description: List of residues supposed to be accessible + $comment: resdic_* is an expandable parameter. You can provide resdic_accessible_A, + resdic_accessible_B, resdic_accessible_C, etc, where the last capital letter + is the chain identifier. + type: object + additionalProperties: + type: array + items: + type: number + format: residue + minItems: 0 + maxItems: 100 + uniqueItems: true + default: [] + propertyNames: + pattern: ^[A-Z]$ + format: chain + maxPropertiesFrom: molecules + probe_radius: + default: 1.4 + title: Probe radius + description: Probe radius + $comment: Sets the probe radius (in Angstrom) used to compute solvent accessible + surface area. + type: number + maximum: 10.0 + minimum: 0.0 + required: [] + additionalProperties: false + uiSchema: + cutoff: + ui:group: scoring + resdic_buried: + ui:group: analysis + resdic_accessible: + ui:group: analysis + probe_radius: + ui:group: analysis + tomlSchema: + resdic_buried: + indexed: true + resdic_accessible: + indexed: true - id: seletop category: analysis label: Select a number of models. diff --git a/packages/haddock3_catalog/public/catalog/haddock3.guru.yaml b/packages/haddock3_catalog/public/catalog/haddock3.guru.yaml index 9be7367..087d26b 100644 --- a/packages/haddock3_catalog/public/catalog/haddock3.guru.yaml +++ b/packages/haddock3_catalog/public/catalog/haddock3.guru.yaml @@ -9036,6 +9036,90 @@ nodes: tomlSchema: resdic: indexed: true +- id: sasascore + category: scoring + label: Surface accessibility scoring module. + description: HADDOCK3 module to perform accessibility scoring. + schema: + type: object + properties: + cutoff: + default: 0.4 + title: relative side chain surface accessibility cutoff + description: relative side chain surface accessibility cutoff + $comment: relative side chain surface accessibility cutoff. Residues with + a relative side chain surface accessibility below this value are considered + buried. + type: number + maximum: 1.0 + minimum: 0.0 + resdic_buried: + default: {} + title: List of residues supposed to be buried + description: List of residues supposed to be buried + $comment: resdic_buried_* is an expandable parameter. You can provide resdic_buried_A, + resdic_buried_B, resdic_buried_C, etc, where the last capital letter is + the chain identifier. + type: object + additionalProperties: + type: array + items: + type: number + format: residue + minItems: 0 + maxItems: 100 + uniqueItems: true + default: [] + propertyNames: + pattern: ^[A-Z]$ + format: chain + maxPropertiesFrom: molecules + resdic_accessible: + default: {} + title: List of residues supposed to be accessible + description: List of residues supposed to be accessible + $comment: resdic_* is an expandable parameter. You can provide resdic_accessible_A, + resdic_accessible_B, resdic_accessible_C, etc, where the last capital letter + is the chain identifier. + type: object + additionalProperties: + type: array + items: + type: number + format: residue + minItems: 0 + maxItems: 100 + uniqueItems: true + default: [] + propertyNames: + pattern: ^[A-Z]$ + format: chain + maxPropertiesFrom: molecules + probe_radius: + default: 1.4 + title: Probe radius + description: Probe radius + $comment: Sets the probe radius (in Angstrom) used to compute solvent accessible + surface area. + type: number + maximum: 10.0 + minimum: 0.0 + required: [] + additionalProperties: false + uiSchema: + cutoff: + ui:group: scoring + resdic_buried: + ui:group: analysis + resdic_accessible: + ui:group: analysis + probe_radius: + ui:group: analysis + tomlSchema: + resdic_buried: + indexed: true + resdic_accessible: + indexed: true - id: seletop category: analysis label: Select a number of models.