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@@ -46,16 +46,19 @@ export class SdfEncoder implements Encoder<string> {
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throw new Error('The writer contents have already been encoded, no more writing.');
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}
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- if (!this.hideMetaInformation && (category.name === 'model_server_result' || category.name === 'model_server_params' || category.name === 'model_server_stats' || category.name === 'model_server_error')) {
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+ if (!this.hideMetaInformation && (category.name === 'model_server_result' || category.name === 'model_server_params' || category.name === 'model_server_stats')) {
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this.writeFullCategory(this.meta, category, context);
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- // if error: force writing of meta information
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- if (category.name === 'model_server_error') {
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- this.error = true;
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- }
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return;
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}
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- // ignore meta, error, and misc categories when writing SDF
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+ // if error: force writing of meta information
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+ if (category.name === 'model_server_error') {
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+ this.writeFullCategory(this.meta, category, context);
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+ this.error = true;
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+ return;
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+ }
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+
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+ // only care about atom_site category when writing SDF
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if (category.name !== 'atom_site') {
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return;
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}
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@@ -108,7 +111,8 @@ export class SdfEncoder implements Encoder<string> {
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StringBuilder.writeIntegerPadLeft(bonds, partnerId, 3);
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StringBuilder.writeIntegerPadLeft(bonds, order, 3);
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StringBuilder.writeSafe(bonds, ' 0 0 0 0\n');
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- // TODO 2nd value: Single bonds: 0 = not stereo, 1 = Up, 4 = Either, 6 = Down, Double bonds: 0 = Use x-, y-, z-coords from atom block to determine cis or trans, 3 = Cis or trans (either) double bond
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+ // TODO 2nd value: Single bonds: 0 = not stereo, 1 = Up, 4 = Either, 6 = Down,
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+ // Double bonds: 0 = Use x-, y-, z-coords from atom block to determine cis or trans, 3 = Cis or trans (either) double bond
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bondCount++;
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}
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});
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