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GitHub / matthewtoholland / malt
A simple tool for converting .pdb files to .mol2 files, with the incorporation of Gasteiger atomic partial charges on each atom.
JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/matthewtoholland%2Fmalt
Stars: 2
Forks: 0
Open Issues: 0
License: mit
Language: Python
Repo Size: 8.8 MB
Dependencies:
66
Created: almost 3 years ago
Updated: 9 months ago
Last pushed: about 2 years ago
Last synced: 9 months ago
Files
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Readme
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Dependencies
environment.yml
conda
- biopandas 0.2.7
- boost 1.74.0
- boost-cpp 1.74.0
- bzip2 1.0.8
- ca-certificates 2021.5.30
- cairo 1.16.0
- certifi 2021.5.30
- cycler 0.10.0
- fontconfig 2.13.1
- freetype 2.10.4
- gettext 0.19.8.1
- greenlet 1.1.0
- icu 68.1
- jbig 2.1
- jpeg 9d
- kiwisolver 1.3.1
- lcms2 2.12
- lerc 2.2.1
- libblas 3.9.0
- libcblas 3.9.0
- libcxx 12.0.1
- libdeflate 1.7
- libffi 3.3
- libgfortran 5.0.0
- libgfortran5 9.3.0
- libglib 2.68.3
- libiconv 1.16
- liblapack 3.9.0
- libopenblas 0.3.15
- libpng 1.6.37
- libtiff 4.3.0
- libwebp-base 1.2.0
- libxml2 2.9.12
- llvm-openmp 12.0.1
- lz4-c 1.9.3
- matplotlib-base 3.4.2
- ncurses 6.2
- numpy 1.21.1
- olefile 0.46
- openjpeg 2.4.0
- openssl 1.1.1k
- pandas 1.3.0
- pcre 8.45
- pillow 8.3.1
- pip 21.1.3
- pixman 0.40.0
- pycairo 1.20.1
- pyparsing 2.4.7
- python 3.9.6
- python-dateutil 2.8.2
- python_abi 3.9
- pytz 2021.1
- rdkit 2021.03.4
- readline 8.1
- reportlab 3.5.68
- setuptools 49.6.0
- six 1.16.0
- sqlalchemy 1.4.22
- sqlite 3.36.0
- tk 8.6.10
- tornado 6.1
- tzdata 2021a
- wheel 0.36.2
- xz 5.2.5
- zlib 1.2.11
- zstd 1.5.0