pan xiaolin

GraphVAE for molecular generation

11

I am a novice for graph generation. I notice the vae in PyG only can generate Adjacency matrix. Could you help me implememt the graphvae for molelualr generation? How to...

Could you add the method `registration_ransac_based_on_feature_matching` in open3d to cupoch?

Bug in Gaussian parser: len(data.scanenergies) != len(data.scancoords)

1

```python In [1]: import cclib In [2]: from cclib.parser import Gaussian In [3]: p = Gaussian("scan_logs_xp/107273-1.log") In [4]: ccdata = p.parse() In [5]: len(ccdata.scancoords) Out[5]: 24 In [6]: len(ccdata.scanenergies) Out[6]:...

How to optimize the speed when I import a large data into pyrocksdb?

2

When I import a large data into rocksdb, the speed is very slow. How can I optimize the speed？thank you!

Hi, Thank you for your open-source code of dyscore. Dyscore is an excellent work for virtual screening! I'm interested in the lock-key matching score feature and protein–ligand binding stability score...