biotech7
biotech7
in a chemical sketcher, chemical bonds and other symbols are depicted in svg format on canvas based on raphael lib. my question is : all the depicted objects mentioned above...
it is not a bug. i am here only for a solution for this problem. i complied an C# app using globalmousekeyhook and inputsimulator lib. it fully functions on local...
cdx base64 string is generated from ketcher, so how to decode this string to KET format string in Indigo? it's hard to find the api(JAVA Env.) to do this job....
Hi, team: I want to number a series of molecules , is OPSIN capable of this task？ thanks！ 
wanted to have a try on retrosysthesis module but it didn't work properly with empty result output. module link: https://paddlehelix.baidu.com/app/drug/retrosynthesis/forecast plz fix it, thanks!
Based on this link [https://egonw.github.io/cdkbook/stereo.html#sec:stereo:bond](url), a simple molecule was constructed. but stereo information unvalaible when converting molecule to smiles. code to reproduce. ``` IAtomContainer isomer = new AtomContainer(); isomer.addAtom(new Atom("C"));...
## 🐛 Bug by getSpheres(paras ) to get all atoms according with specified sphere，but only return sphere=1 atoms without more ones. ## To Reproduce Steps to reproduce the behavior: `...
**系统环境:** win11/jdk17/idea2022 **djl环境:** djl系列模块 版本 0.22.1 **模型:** 官方的英文 en_PP-OCRv3 检测和识别模型(https://github.com/PaddlePaddle/PaddleOCR/blob/release/2.6/doc/doc_en/models_list_en.md) **模型转换:** 按本项目引导成功转换成onnx模型，在转换检测模型时，预先用paddle_infer_shape.py模块对检测模型的shape进行修改，关键修改参数设置为：--input_shape_dict="{'x':[-1,3,-1,-1]}，然后再转换模型，并成功转换成onnx格式 **应用字典(ppocr_keys_v1.txt):** 官方的ppocr_keys_v1.txt，但识别出来的是乱码，后改为en_dict.txt，含95个字符的字典 (https://github.com/PaddlePaddle/PaddleOCR/blob/release/2.6/ppocr/utils/en_dict.txt) 测试模型(en_dict.txt中的字符作为字典内容)，识别一张全英文图片，抛出异常java.lang.IndexOutOfBoundsException: Index 96 out of bounds for length 96。是不是在修改检测模型shape时参数设置错误？或者字典选择错误？好像其它地方都没有太多疑问，因为运行项目中的ch_PP-OCRv3_rec_infer_onnx模型是正常的。恳请老师帮我拨开云雾，再次感谢老师的无私杰出奉献。 **核心错误信息如下：** ``` Caused by: ai.djl.translate.TranslateException: java.lang.IndexOutOfBoundsException:...
Hi, As to _Sharpless Allylic Amination_ reaction, SMIRKS pattern with multiple R groups was compiled, as follows: [#6:3]-[#6:2]=[#6:1].[$([#6]-c1ccc(cc1)S(=O)(=O)[#7:6]=[Se:5]=[#7:4]S(=O)(=O)c1ccc(-[#6])cc1),$([#6]C([#6])([#6])[#7:6]=[Se:5]=[#7:4]C([#6])([#6])[#6])]>>[*:7]-[#7H:4]-[#6H0,#6H1:3]-[#6:2]=[#6:1] reaction scheme pattern as: test reaction smiles: `C=C1CCCC1.N(S(C1C=CC(C)=CC=1)(=O)=O)=[Se]=NS(C1C=CC(C)=CC=1)(=O)=O` result:` C=C1[CH2](CCC1)N*.N(S(c1cc[c]cc1)(=O)=O)=[Se]=NS(c2ccc(C)cc2)(=O)=O` By running...
for example: ``` String structStr= "Methyl (R)-1-(2-(ethoxycarbonyl)-1-phenylallyl)-6-oxo-1,6-dihydropyridine-3-carboxylate (3pa): the reaction was conducted....."; Oscar oscar = new Oscar(); List nameEntities = oscar.findResolvableEntities(structStr); for (ResolvedNamedEntity ne : nameEntities) { String name =...