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Don't convert to smiles for smarts svg drawing #90

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merged 3 commits into from
Mar 18, 2024
Merged

Don't convert to smiles for smarts svg drawing #90

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c9cc5aa
fix: don't convert to smiles for smarts svg drawing
atfera Mar 14, 2024
3dbc1d2
fix: simplify usage of getCanonicalFormForStructure, if useQmol true …
RamziWeslati Mar 18, 2024
220cc36
chore: v1.7.2
RamziWeslati Mar 18, 2024
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20 changes: 10 additions & 10 deletions package-lock.json
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6 changes: 3 additions & 3 deletions package.json
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Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
{
"name": "@iktos-oss/molecule-representation",
"version": "1.7.1",
"version": "1.7.2",
"description": "exports interactif molecule represnetations as react components",
"main": "lib/cjs/index.js",
"module": "lib/esm/index.js",
Expand Down Expand Up @@ -45,7 +45,7 @@
"author": "Ramzi Oueslati <ramzi.oueslati@iktos.com>",
"devDependencies": {
"@babel/core": "^7.20.12",
"@iktos-oss/rdkit-provider": "^2.6.0",
"@iktos-oss/rdkit-provider": "^2.6.2",
"@rdkit/rdkit": "^2023.9.2-1.0.0",
"@storybook/addon-actions": "^6.5.16",
"@storybook/addon-essentials": "^6.5.16",
Expand Down Expand Up @@ -80,7 +80,7 @@
"serve": "^14.2.0"
},
"peerDependencies": {
"@iktos-oss/rdkit-provider": "^2.6.0",
"@iktos-oss/rdkit-provider": "^2.6.2",
"@rdkit/rdkit": "^2023.9.2-1.0.0",
"react": ">=17.0.2",
"react-dom": ">=17.0.2"
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5 changes: 3 additions & 2 deletions src/utils/draw.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -21,13 +21,13 @@
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.
*/

import { RDKitColor, getSvgFromSmarts } from '@iktos-oss/rdkit-provider';
import {
getSvg,
getMoleculeDetails,
getCanonicalFormForStructure,
getMatchingSubstructure,
getSvgFromSmarts,
RDKitColor,
} from '@iktos-oss/rdkit-provider';
import { AlignmentDetails } from '../components';
import { HIGHLIGHT_RDKIT_COLORS, TRANSPARANT_RDKIT_COLOR } from '../constants';
Expand Down Expand Up @@ -97,6 +97,7 @@ export const get_svg_from_smarts = async (params: DrawSmartsSVGProps, worker: Wo
structure: params.smarts,
useQMol: true,
});

if (!canonicalSmarts) return null;

const { svg } = await getSvgFromSmarts(worker, {
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