|
|
@@ -8,5 +8,28 @@
|
|
|
|
|
|
当然还有其他的预测软件，比如SPARTA+https://spin.niddk.nih.gov/bax/software/SPARTA+/， SHIFTX2， PROSHIFT，CamShift。
|
|
|
|
|
|
+# 小分子化学位移计算
|
|
|
+
|
|
|
+
|
|
|
+### 构象搜索
|
|
|
+
|
|
|
+SDEGen: Learning to Evolve Molecular Conformations from Thermodynamic Noise for Conformation Generation https://pubs.rsc.org/en/content/articlelanding/2023/sc/d2sc04429c 采用随机微分方程模拟分子构象，联合概率深度学习的DDIM模型，提高效率和精度。可以用该模型和科音的molclus模型，还有XTB模型对比。我这边主要是要用来计算核磁化学位移的。https://github.com/HaotianZhangAI4Science/SDEGen 该文章提供源代码，可以后面试着用用。
|
|
|
+
|
|
|
+- XTBDFT: Automated workflow for conformer searching of minima and transition states powered by extended tight binding and density functional theory https://github.com/sibo/xtbdft
|
|
|
+- CREST https://github.com/grimme-lab/crest
|
|
|
+- molclus http://www.keinsci.com/research/molclus.html
|
|
|
+
|
|
|
+
|
|
|
+### 自动化计算核磁共振化学位移
|
|
|
+- An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions 小分子的化学位移预测
|
|
|
+- Elucidating Structures of Complex Organic Compounds Using a Machine Learning Model Based on the 13C NMR Chemical Shifts 这一篇也不错，https://github.com/fenglb/SVM-M
|
|
|
+
|
|
|
+### 量化自动化计算核磁共振全谱
|
|
|
+
|
|
|
+https://github.com/grimme-lab/enso Fully Automated Quantum-Chemistry-Based Computation of Spin–Spin-Coupled Nuclear Magnetic Resonance Spectra
|
|
|
+
|
|
|
+
|
|
|
+
|
|
|
+
|
|
|
+
|
|
|
|
|
|
-An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions 小分子的化学位移预测
|
