Molecule simulation every day

Molecule simulation every day

1. openbabel 转格式命令，并将sdf文件分割成单个文件

babel active.sdf -m -osdf -O chembl.sdf #分割sdf文件
obabel polar_9R_5R_30.sdf -m -ogjf -O  polar_9R_5R.gjf #实例

2.openbabel常用转格式命令（sdf to smi）

babel - -opdb ethanol.pdb #Standard conversion:babel -ismi -omol2   #Conversion from a SMI file in STDIN to a Mol2 file written to STDOUT:l new.smi -m   #Split a multi-molecule file into new1.smi, new2.smi, etc.: